NP-MRD: Showing NP-Card for 6,6-dichloro-3-methoxy-n,5-dimethyl-n-[2-phenyl-1-(1,3-thiazol-2-yl)ethyl]hex-2-enamide (NP0321288)

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Record Information

Version

2.0

Created at

2022-09-11 23:25:19 UTC

Updated at

2022-09-11 23:25:20 UTC

NP-MRD ID

NP0321288

Secondary Accession Numbers

None

Natural Product Identification

Common Name

6,6-dichloro-3-methoxy-n,5-dimethyl-n-[2-phenyl-1-(1,3-thiazol-2-yl)ethyl]hex-2-enamide

Description

6,6-Dichloro-3-methoxy-N,5-dimethyl-N-[2-phenyl-1-(1,3-thiazol-2-yl)ethyl]hex-2-enamide belongs to the class of organic compounds known as amphetamines and derivatives. These are organic compounds containing or derived from 1-phenylpropan-2-amine. 6,6-Dichloro-3-methoxy-N,5-dimethyl-N-[2-phenyl-1-(1,3-thiazol-2-yl)ethyl]hex-2-enamide is a moderately basic compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004261504142D          

 27 28  0  0  0  0            999 V2000
   -2.8579   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0470   -0.7526    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    0.0320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    0.0320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3819   -0.7526    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -4.5375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -3.3000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  4  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 11 16  1  0  0  0  0
  9 17  1  0  0  0  0
 17 18  2  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
 17 21  1  0  0  0  0
  3 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
M  END

     RDKit          3D

 51 52  0  0  0  0  0  0  0  0999 V2000
   -3.3067   -3.0377    0.6609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0428   -1.6661    0.8679 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8404   -0.7539   -0.1423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5970   -0.3479   -0.3903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4756   -0.8503    0.3819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7120   -1.6800    1.2925 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8606   -0.4349    0.1386 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0671    0.5330   -0.9403 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9455   -0.9542    0.8842 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7016   -0.0062    1.7549 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3414    1.1309    1.1006 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6885    2.3379    1.0132 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2807    3.4277    0.3957 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5635    3.3039   -0.1495 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2225    2.0992   -0.0656 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6025    1.0387    0.5552 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8615   -1.7460    0.0148 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3229   -1.4329   -1.1867 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1164   -2.2469   -1.8022 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4519   -3.4183   -1.1749 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5805   -3.2656    0.2960 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9887   -0.2467   -0.9246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9894    0.4563   -0.0241 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3836    1.6243    0.6875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1820    0.9417   -0.8194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2841    1.7475    0.3391 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -6.9706   -0.4212   -1.6148 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.2175   -3.2104    0.0801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4527   -3.4985    0.1227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3925   -3.5066    1.6680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4093    0.3821   -1.1932 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5029    0.1394   -1.8359 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5801    1.5059   -0.7335 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1169    0.6554   -1.2181 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4914   -1.7242    1.6000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4800   -0.6418    2.2825 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0436    0.3136    2.6210 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6929    2.5096    1.4122 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7754    4.3707    0.3252 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0511    4.1326   -0.6360 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2108    1.9857   -0.4798 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1473    0.0891    0.6098 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5290   -2.0281   -2.8110 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1103   -4.2243   -1.5456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6774    0.4968   -1.6842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4594   -1.0810   -1.4817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3734   -0.3253    0.6847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2054    2.2985    1.0274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7094    2.1616   -0.0107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8207    1.3451    1.5962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8487    1.7216   -1.5485 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
  9 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 16 11  1  0
 21 17  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
 22 45  1  0
 22 46  1  0
 23 47  1  1
 24 48  1  0
 24 49  1  0
 24 50  1  0
 25 51  1  0
  4 31  1  0
  8 32  1  0
  8 33  1  0
  8 34  1  0
  9 35  1  1
 10 36  1  0
 10 37  1  0
 12 38  1  0
 13 39  1  0
 14 40  1  0
 15 41  1  0
 16 42  1  0
 19 43  1  0
 20 44  1  0
M  END


  Mrv1533004261504142D          

 27 28  0  0  0  0            999 V2000
   -2.8579   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0470   -0.7526    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    0.0320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    0.0320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3819   -0.7526    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -4.5375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -3.3000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  4  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 11 16  1  0  0  0  0
  9 17  1  0  0  0  0
 17 18  2  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
 17 21  1  0  0  0  0
  3 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0321288

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(CC(C)C(Cl)Cl)=CC(=O)N(C)C(CC1=CC=CC=C1)C1=NC=CS1

> <INCHI_IDENTIFIER>
InChI=1S/C20H24Cl2N2O2S/c1-14(19(21)22)11-16(26-3)13-18(25)24(2)17(20-23-9-10-27-20)12-15-7-5-4-6-8-15/h4-10,13-14,17,19H,11-12H2,1-3H3

> <INCHI_KEY>
AOEGCPSVMLZAOC-UHFFFAOYSA-N

> <FORMULA>
C20H24Cl2N2O2S

> <MOLECULAR_WEIGHT>
427.38

> <EXACT_MASS>
426.0935546

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
43.15386551187695

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6,6-dichloro-3-methoxy-N,5-dimethyl-N-[2-phenyl-1-(1,3-thiazol-2-yl)ethyl]hex-2-enamide

> <ALOGPS_LOGP>
4.59

> <JCHEM_LOGP>
4.253960720666665

> <ALOGPS_LOGS>
-5.55

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
2.112563213116344

> <JCHEM_POLAR_SURFACE_AREA>
42.43

> <JCHEM_REFRACTIVITY>
113.4015

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.21e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6,6-dichloro-3-methoxy-N,5-dimethyl-N-[2-phenyl-1-(1,3-thiazol-2-yl)ethyl]hex-2-enamide

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 26-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-APR-15         0                                  
HETATM    1  C   UNK     0      -5.335  -1.540   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -4.001  -2.310   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -4.001  -3.850   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.334  -3.850   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -1.334  -2.310   0.000  0.00  0.00           O+0
HETATM    7  N   UNK     0       0.000  -4.620   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0       0.000  -6.160   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334  -3.850   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.001  -3.850   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.335  -1.540   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.668  -3.850   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   18  N   UNK     0       0.088  -1.405   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0       0.564   0.060   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.104   0.060   0.000  0.00  0.00           C+0
HETATM   21  S   UNK     0       2.580  -1.405   0.000  0.00  0.00           S+0
HETATM   22  C   UNK     0      -5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -5.335  -6.160   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   26 Cl   UNK     0      -6.668  -8.470   0.000  0.00  0.00          Cl+0
HETATM   27 Cl   UNK     0      -8.002  -6.160   0.000  0.00  0.00          Cl+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   22                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   17                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   16                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   11                                                       
CONECT   17    9   18   21                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   17                                                       
CONECT   22    3   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25                                                            
MASTER        0    0    0    0    0    0    0    0   27    0   56    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₀H₂₄Cl₂N₂O₂S

Average Mass

427.3800 Da

Monoisotopic Mass

426.09355 Da

IUPAC Name

6,6-dichloro-3-methoxy-N,5-dimethyl-N-[2-phenyl-1-(1,3-thiazol-2-yl)ethyl]hex-2-enamide

Traditional Name

6,6-dichloro-3-methoxy-N,5-dimethyl-N-[2-phenyl-1-(1,3-thiazol-2-yl)ethyl]hex-2-enamide

CAS Registry Number

Not Available

SMILES

COC(CC(C)C(Cl)Cl)=CC(=O)N(C)C(CC1=CC=CC=C1)C1=NC=CS1

InChI Identifier

InChI=1S/C20H24Cl2N2O2S/c1-14(19(21)22)11-16(26-3)13-18(25)24(2)17(20-23-9-10-27-20)12-15-7-5-4-6-8-15/h4-10,13-14,17,19H,11-12H2,1-3H3

InChI Key

AOEGCPSVMLZAOC-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, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as amphetamines and derivatives. These are organic compounds containing or derived from 1-phenylpropan-2-amine.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Phenethylamines

Direct Parent

Amphetamines and derivatives

Alternative Parents

Substituents

Amphetamine or derivatives
N-acyl-amine
Azole
Heteroaromatic compound
Vinylogous ester
Thiazole
Tertiary carboxylic acid amide
Carboxamide group
Carboxylic acid derivative
Azacycle
Organoheterocyclic compound
Alkyl chloride
Organonitrogen compound
Organochloride
Organohalogen compound
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organic oxygen compound
Organic nitrogen compound
Alkyl halide
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic 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	4.59	ALOGPS
logP	4.25	ChemAxon
logS	-5.6	ALOGPS
pKa (Strongest Basic)	2.11	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	42.43 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	113.4 m³·mol⁻¹	ChemAxon
Polarizability	43.15 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

73811696

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 6,6-dichloro-3-methoxy-n,5-dimethyl-n-[2-phenyl-1-(1,3-thiazol-2-yl)ethyl]hex-2-enamide (NP0321288)

MOL for NP0321288 (6,6-dichloro-3-methoxy-n,5-dimethyl-n-[2-phenyl-1-(1,3-thiazol-2-yl)ethyl]hex-2-enamide)

3D MOL for NP0321288 (6,6-dichloro-3-methoxy-n,5-dimethyl-n-[2-phenyl-1-(1,3-thiazol-2-yl)ethyl]hex-2-enamide)

3D SDF for NP0321288 (6,6-dichloro-3-methoxy-n,5-dimethyl-n-[2-phenyl-1-(1,3-thiazol-2-yl)ethyl]hex-2-enamide)

3D-SDF for NP0321288 (6,6-dichloro-3-methoxy-n,5-dimethyl-n-[2-phenyl-1-(1,3-thiazol-2-yl)ethyl]hex-2-enamide)

PDB for NP0321288 (6,6-dichloro-3-methoxy-n,5-dimethyl-n-[2-phenyl-1-(1,3-thiazol-2-yl)ethyl]hex-2-enamide)

3D PDB for NP0321288 (6,6-dichloro-3-methoxy-n,5-dimethyl-n-[2-phenyl-1-(1,3-thiazol-2-yl)ethyl]hex-2-enamide)

SMILES for NP0321288 (6,6-dichloro-3-methoxy-n,5-dimethyl-n-[2-phenyl-1-(1,3-thiazol-2-yl)ethyl]hex-2-enamide)

INCHI for NP0321288 (6,6-dichloro-3-methoxy-n,5-dimethyl-n-[2-phenyl-1-(1,3-thiazol-2-yl)ethyl]hex-2-enamide)

Structure for NP0321288 (6,6-dichloro-3-methoxy-n,5-dimethyl-n-[2-phenyl-1-(1,3-thiazol-2-yl)ethyl]hex-2-enamide)

3D Structure for NP0321288 (6,6-dichloro-3-methoxy-n,5-dimethyl-n-[2-phenyl-1-(1,3-thiazol-2-yl)ethyl]hex-2-enamide)