NP-MRD: Showing NP-Card for 2-(1-propionylaminoethyl)thiazole-4-carboxylic acid [2-(1H-indol-3-yl)ethyl]amide (NP0007424)

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Record Information

Version

2.0

Created at

2020-12-09 04:18:22 UTC

Updated at

2021-07-15 16:57:33 UTC

NP-MRD ID

NP0007424

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-(1-propionylaminoethyl)thiazole-4-carboxylic acid [2-(1H-indol-3-yl)ethyl]amide

Provided By

NPAtlas

Description

2-(1-Propionylaminoethyl)thiazole-4-carboxylic acid [2-(1h-indol-3-yl)ethyl]amide belongs to the class of organic compounds known as 3-alkylindoles. 3-Alkylindoles are compounds containing an indole moiety that carries an alkyl chain at the 3-position. 2-(1-propionylaminoethyl)thiazole-4-carboxylic acid [2-(1H-indol-3-yl)ethyl]amide is found in Thermoactinomyces. 2-(1-propionylaminoethyl)thiazole-4-carboxylic acid [2-(1H-indol-3-yl)ethyl]amide was first documented in 2008 (PMID: 18041008). Based on a literature review very few articles have been published on 2-(1-propionylaminoethyl)thiazole-4-carboxylic acid [2-(1h-indol-3-yl)ethyl]amide.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242118403D          

 48 50  0  0  0  0            999 V2000
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M  END

     RDKit          3D

 48 50  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652306242118403D          

 48 50  0  0  0  0            999 V2000
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 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 10 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26  8  1  0  0  0  0
 24 16  1  0  0  0  0
 24 19  1  0  0  0  0
  1 27  1  0  0  0  0
  1 28  1  0  0  0  0
  1 29  1  0  0  0  0
  2 30  1  0  0  0  0
  2 31  1  0  0  0  0
  5 32  1  0  0  0  0
  6 33  1  1  0  0  0
  7 34  1  0  0  0  0
  7 35  1  0  0  0  0
  7 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 43  1  0  0  0  0
 20 44  1  0  0  0  0
 21 45  1  0  0  0  0
 22 46  1  0  0  0  0
 23 47  1  0  0  0  0
 25 48  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0007424

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]N(C(=O)C1=C([H])SC(=N1)[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C1=C([H])N([H])C2=C([H])C([H])=C([H])C([H])=C12

> <INCHI_IDENTIFIER>
InChI=1S/C19H22N4O2S/c1-3-17(24)22-12(2)19-23-16(11-26-19)18(25)20-9-8-13-10-21-15-7-5-4-6-14(13)15/h4-7,10-12,21H,3,8-9H2,1-2H3,(H,20,25)(H,22,24)/t12-/m0/s1

> <INCHI_KEY>
JUCLNABQMVKVJB-UHFFFAOYSA-N

> <FORMULA>
C19H22N4O2S

> <MOLECULAR_WEIGHT>
370.47

> <EXACT_MASS>
370.146347138

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
40.398625253667845

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[2-(1H-indol-3-yl)ethyl]-2-(1-propanamidoethyl)-1,3-thiazole-4-carboxamide

> <ALOGPS_LOGP>
3.10

> <JCHEM_LOGP>
2.4911831776666666

> <ALOGPS_LOGS>
-5.02

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.289509489262588

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.55922654306687

> <JCHEM_PKA_STRONGEST_BASIC>
-1.0086290075669933

> <JCHEM_POLAR_SURFACE_AREA>
86.88

> <JCHEM_REFRACTIVITY>
101.68860000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.51e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[2-(1H-indol-3-yl)ethyl]-2-(1-propanamidoethyl)-1,3-thiazole-4-carboxamide

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 48 50  0  0  0  0  0  0  0  0999 V2000
   -5.4063   -0.3702    3.6697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4494    0.2799    2.3137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5055   -0.3979    1.3900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8148   -1.3442    1.8471 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3748   -0.0050    0.0377 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4673   -0.6593   -0.8336 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2797   -1.3839   -1.9161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5623    0.2829   -1.5588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2615    0.2398   -1.7705 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6775    1.1835   -2.4427 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7803    1.1757   -2.7059 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3131    2.0839   -3.3797 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6259    0.1508   -2.2121 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0472    0.1227   -2.4607 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6949   -1.0732   -1.8148 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5343   -1.0941   -0.3445 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6936   -1.8497    0.4442 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8625   -1.5637    1.7482 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8152   -0.6172    1.8368 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3676    0.0269    2.9486 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3436    0.9722    2.7962 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7874    1.2934    1.5305 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2301    0.6448    0.4223 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2494   -0.3061    0.5655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4714    2.2058   -2.9099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0110    1.7286   -2.3427 S   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4246   -0.3892    4.1498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0888   -1.4398    3.5568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7590    0.1824    4.3807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0604    1.3338    2.4233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4694    0.3356    1.9256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9602    0.7767   -0.3027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8652   -1.4364   -0.3094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9046   -0.6148   -2.4094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5948   -1.8830   -2.6070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9223   -2.1335   -1.3780 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1785   -0.6035   -1.6479 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5421    1.0739   -2.1599 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2200    0.0474   -3.5662 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2022   -1.9934   -2.2181 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7559   -1.1483   -2.1215 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9836   -2.5864    0.0357 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3199   -2.0251    2.5383 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0392   -0.2044    3.9521 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7844    1.4817    3.6393 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5591    2.0338    1.3376 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5630    0.8800   -0.5813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1625    3.0902   -3.4961 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 10 25  2  0
 25 26  1  0
 26  8  1  0
 24 16  1  0
 24 19  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  2 30  1  0
  2 31  1  0
  5 32  1  0
  6 33  1  1
  7 34  1  0
  7 35  1  0
  7 36  1  0
 13 37  1  0
 14 38  1  0
 14 39  1  0
 15 40  1  0
 15 41  1  0
 17 42  1  0
 18 43  1  0
 20 44  1  0
 21 45  1  0
 22 46  1  0
 23 47  1  0
 25 48  1  0
M  END

HEADER    PROTEIN                                 24-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-JUN-21         0                                  
HETATM    1  C   UNK     0      -5.406  -0.370   3.670  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.449   0.280   2.314  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.505  -0.398   1.390  0.00  0.00           C+0
HETATM    4  O   UNK     0      -3.815  -1.344   1.847  0.00  0.00           O+0
HETATM    5  N   UNK     0      -4.375  -0.005   0.038  0.00  0.00           N+0
HETATM    6  C   UNK     0      -3.467  -0.659  -0.834  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.280  -1.384  -1.916  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.562   0.283  -1.559  0.00  0.00           C+0
HETATM    9  N   UNK     0      -1.262   0.240  -1.771  0.00  0.00           N+0
HETATM   10  C   UNK     0      -0.678   1.184  -2.443  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.780   1.176  -2.706  0.00  0.00           C+0
HETATM   12  O   UNK     0       1.313   2.084  -3.380  0.00  0.00           O+0
HETATM   13  N   UNK     0       1.626   0.151  -2.212  0.00  0.00           N+0
HETATM   14  C   UNK     0       3.047   0.123  -2.461  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.695  -1.073  -1.815  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.534  -1.094  -0.345  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.694  -1.850   0.444  0.00  0.00           C+0
HETATM   18  N   UNK     0       2.862  -1.564   1.748  0.00  0.00           N+0
HETATM   19  C   UNK     0       3.815  -0.617   1.837  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.368   0.027   2.949  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.344   0.972   2.796  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.787   1.293   1.531  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.230   0.645   0.422  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.249  -0.306   0.566  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.471   2.206  -2.910  0.00  0.00           C+0
HETATM   26  S   UNK     0      -3.011   1.729  -2.343  0.00  0.00           S+0
HETATM   27  H   UNK     0      -6.425  -0.389   4.150  0.00  0.00           H+0
HETATM   28  H   UNK     0      -5.089  -1.440   3.557  0.00  0.00           H+0
HETATM   29  H   UNK     0      -4.759   0.182   4.381  0.00  0.00           H+0
HETATM   30  H   UNK     0      -5.060   1.334   2.423  0.00  0.00           H+0
HETATM   31  H   UNK     0      -6.469   0.336   1.926  0.00  0.00           H+0
HETATM   32  H   UNK     0      -4.960   0.777  -0.303  0.00  0.00           H+0
HETATM   33  H   UNK     0      -2.865  -1.436  -0.309  0.00  0.00           H+0
HETATM   34  H   UNK     0      -4.905  -0.615  -2.409  0.00  0.00           H+0
HETATM   35  H   UNK     0      -3.595  -1.883  -2.607  0.00  0.00           H+0
HETATM   36  H   UNK     0      -4.922  -2.134  -1.378  0.00  0.00           H+0
HETATM   37  H   UNK     0       1.179  -0.604  -1.648  0.00  0.00           H+0
HETATM   38  H   UNK     0       3.542   1.074  -2.160  0.00  0.00           H+0
HETATM   39  H   UNK     0       3.220   0.047  -3.566  0.00  0.00           H+0
HETATM   40  H   UNK     0       3.202  -1.993  -2.218  0.00  0.00           H+0
HETATM   41  H   UNK     0       4.756  -1.148  -2.122  0.00  0.00           H+0
HETATM   42  H   UNK     0       1.984  -2.586   0.036  0.00  0.00           H+0
HETATM   43  H   UNK     0       2.320  -2.025   2.538  0.00  0.00           H+0
HETATM   44  H   UNK     0       4.039  -0.204   3.952  0.00  0.00           H+0
HETATM   45  H   UNK     0       5.784   1.482   3.639  0.00  0.00           H+0
HETATM   46  H   UNK     0       6.559   2.034   1.338  0.00  0.00           H+0
HETATM   47  H   UNK     0       5.563   0.880  -0.581  0.00  0.00           H+0
HETATM   48  H   UNK     0      -1.163   3.090  -3.496  0.00  0.00           H+0
CONECT    1    2   27   28   29                                             
CONECT    2    1    3   30   31                                             
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   32                                                  
CONECT    6    5    7    8   33                                             
CONECT    7    6   34   35   36                                             
CONECT    8    6    9   26                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   25                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   37                                                  
CONECT   14   13   15   38   39                                             
CONECT   15   14   16   40   41                                             
CONECT   16   15   17   24                                                  
CONECT   17   16   18   42                                                  
CONECT   18   17   19   43                                                  
CONECT   19   18   20   24                                                  
CONECT   20   19   21   44                                                  
CONECT   21   20   22   45                                                  
CONECT   22   21   23   46                                                  
CONECT   23   22   24   47                                                  
CONECT   24   23   16   19                                                  
CONECT   25   10   26   48                                                  
CONECT   26   25    8                                                       
CONECT   27    1                                                            
CONECT   28    1                                                            
CONECT   29    1                                                            
CONECT   30    2                                                            
CONECT   31    2                                                            
CONECT   32    5                                                            
CONECT   33    6                                                            
CONECT   34    7                                                            
CONECT   35    7                                                            
CONECT   36    7                                                            
CONECT   37   13                                                            
CONECT   38   14                                                            
CONECT   39   14                                                            
CONECT   40   15                                                            
CONECT   41   15                                                            
CONECT   42   17                                                            
CONECT   43   18                                                            
CONECT   44   20                                                            
CONECT   45   21                                                            
CONECT   46   22                                                            
CONECT   47   23                                                            
CONECT   48   25                                                            
MASTER        0    0    0    0    0    0    0    0   48    0  100    0
END

RDKit          3D

48 50  0  0  0  0  0  0  0  0999 V2000
   -5.4063   -0.3702    3.6697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4494    0.2799    2.3137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5055   -0.3979    1.3900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8148   -1.3442    1.8471 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3748   -0.0050    0.0377 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4673   -0.6593   -0.8336 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2797   -1.3839   -1.9161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5623    0.2829   -1.5588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2615    0.2398   -1.7705 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6775    1.1835   -2.4427 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7803    1.1757   -2.7059 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3131    2.0839   -3.3797 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6259    0.1508   -2.2121 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0472    0.1227   -2.4607 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6949   -1.0732   -1.8148 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5343   -1.0941   -0.3445 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6936   -1.8497    0.4442 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8625   -1.5637    1.7482 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8152   -0.6172    1.8368 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3676    0.0269    2.9486 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3436    0.9722    2.7962 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7874    1.2934    1.5305 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2301    0.6448    0.4223 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2494   -0.3061    0.5655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4714    2.2058   -2.9099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0110    1.7286   -2.3427 S   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4246   -0.3892    4.1498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0888   -1.4398    3.5568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7590    0.1824    4.3807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0604    1.3338    2.4233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4694    0.3356    1.9256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9602    0.7767   -0.3027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8652   -1.4364   -0.3094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9046   -0.6148   -2.4094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5948   -1.8830   -2.6070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9223   -2.1335   -1.3780 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1785   -0.6035   -1.6479 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5421    1.0739   -2.1599 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2200    0.0474   -3.5662 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2022   -1.9934   -2.2181 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7559   -1.1483   -2.1215 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9836   -2.5864    0.0357 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3199   -2.0251    2.5383 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0392   -0.2044    3.9521 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7844    1.4817    3.6393 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5591    2.0338    1.3376 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5630    0.8800   -0.5813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1625    3.0902   -3.4961 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 10 25  2  0
 25 26  1  0
 26  8  1  0
 24 16  1  0
 24 19  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  2 30  1  0
  2 31  1  0
  5 32  1  0
  6 33  1  1
  7 34  1  0
  7 35  1  0
  7 36  1  0
 13 37  1  0
 14 38  1  0
 14 39  1  0
 15 40  1  0
 15 41  1  0
 17 42  1  0
 18 43  1  0
 20 44  1  0
 21 45  1  0
 22 46  1  0
 23 47  1  0
 25 48  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
2-(1-Propionylaminoethyl)thiazole-4-carboxylate [2-(1H-indol-3-yl)ethyl]amide	Generator
2-{1-[(1-hydroxypropylidene)amino]ethyl}-N-[2-(1H-indol-3-yl)ethyl]-1,3-thiazole-4-carboximidate	Generator

Chemical Formula

C₁₉H₂₂N₄O₂S

Average Mass

370.4700 Da

Monoisotopic Mass

370.14635 Da

IUPAC Name

N-[2-(1H-indol-3-yl)ethyl]-2-(1-propanamidoethyl)-1,3-thiazole-4-carboxamide

Traditional Name

N-[2-(1H-indol-3-yl)ethyl]-2-(1-propanamidoethyl)-1,3-thiazole-4-carboxamide

CAS Registry Number

Not Available

SMILES

CCC(=O)NC(C)C1=NC(=CS1)C(=O)NCCC1=CNC2=CC=CC=C12

InChI Identifier

InChI=1S/C19H22N4O2S/c1-3-17(24)22-12(2)19-23-16(11-26-19)18(25)20-9-8-13-10-21-15-7-5-4-6-14(13)15/h4-7,10-12,21H,3,8-9H2,1-2H3,(H,20,25)(H,22,24)

InChI Key

JUCLNABQMVKVJB-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Thermoactinomyces	NPAtlas	18041008

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 3-alkylindoles. 3-Alkylindoles are compounds containing an indole moiety that carries an alkyl chain at the 3-position.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Indoles and derivatives

Sub Class

Indoles

Direct Parent

3-alkylindoles

Alternative Parents

Substituents

3-alkylindole
2-heteroaryl carboxamide
Thiazolecarboxylic acid or derivatives
Thiazolecarboxamide
2,4-disubstituted 1,3-thiazole
Benzenoid
Substituted pyrrole
Azole
Pyrrole
Heteroaromatic compound
Thiazole
Carboxamide group
Secondary carboxylic acid amide
Carboxylic acid derivative
Azacycle
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Organic oxide
Carbonyl group
Organic oxygen compound
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	3.1	ALOGPS
logP	2.49	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	12.56	ChemAxon
pKa (Strongest Basic)	-1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	86.88 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	101.69 m³·mol⁻¹	ChemAxon
Polarizability	40.4 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

NPAtlas ID

NPA019335

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

28284843

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

90757467

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Korkmaz CA, Hames-Kocabas EE, Uzel A, Bedir E: Tryptamine derived amides with thiazole ring system from Thermoactinomyces strain TA66-2. Magn Reson Chem. 2008 Jan;46(1):80-3. doi: 10.1002/mrc.2101. [PubMed:18041008 ]

Showing NP-Card for 2-(1-propionylaminoethyl)thiazole-4-carboxylic acid [2-(1H-indol-3-yl)ethyl]amide (NP0007424)

MOL for NP0007424 (2-(1-propionylaminoethyl)thiazole-4-carboxylic acid [2-(1H-indol-3-yl)ethyl]amide)

3D MOL for NP0007424 (2-(1-propionylaminoethyl)thiazole-4-carboxylic acid [2-(1H-indol-3-yl)ethyl]amide)

3D SDF for NP0007424 (2-(1-propionylaminoethyl)thiazole-4-carboxylic acid [2-(1H-indol-3-yl)ethyl]amide)

3D-SDF for NP0007424 (2-(1-propionylaminoethyl)thiazole-4-carboxylic acid [2-(1H-indol-3-yl)ethyl]amide)

PDB for NP0007424 (2-(1-propionylaminoethyl)thiazole-4-carboxylic acid [2-(1H-indol-3-yl)ethyl]amide)

3D PDB for NP0007424 (2-(1-propionylaminoethyl)thiazole-4-carboxylic acid [2-(1H-indol-3-yl)ethyl]amide)

SMILES for NP0007424 (2-(1-propionylaminoethyl)thiazole-4-carboxylic acid [2-(1H-indol-3-yl)ethyl]amide)

INCHI for NP0007424 (2-(1-propionylaminoethyl)thiazole-4-carboxylic acid [2-(1H-indol-3-yl)ethyl]amide)

Structure for NP0007424 (2-(1-propionylaminoethyl)thiazole-4-carboxylic acid [2-(1H-indol-3-yl)ethyl]amide)

3D Structure for NP0007424 (2-(1-propionylaminoethyl)thiazole-4-carboxylic acid [2-(1H-indol-3-yl)ethyl]amide)