NP-MRD: Showing NP-Card for (2e,5s)-6,6,6-trichloro-3-methoxy-n,5-dimethyl-n-[(1s,3s)-4,4,4-trichloro-3-methyl-1-(1,3-thiazol-2-yl)butyl]hex-2-enamide (NP0186330)

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Record Information

Version

2.0

Created at

2022-09-04 02:08:28 UTC

Updated at

2022-09-04 02:08:28 UTC

NP-MRD ID

NP0186330

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2e,5s)-6,6,6-trichloro-3-methoxy-n,5-dimethyl-n-[(1s,3s)-4,4,4-trichloro-3-methyl-1-(1,3-thiazol-2-yl)butyl]hex-2-enamide

Description

(2E,5S)-6,6,6-trichloro-3-methoxy-N,5-dimethyl-N-[(1S,3S)-4,4,4-trichloro-3-methyl-1-(1,3-thiazol-2-yl)butyl]hex-2-enamide belongs to the class of organic compounds known as n-acyl amines. N-acyl amines are compounds containing a fatty acid moiety linked to an amine group through an ester linkage. Based on a literature review very few articles have been published on (2E,5S)-6,6,6-trichloro-3-methoxy-N,5-dimethyl-N-[(1S,3S)-4,4,4-trichloro-3-methyl-1-(1,3-thiazol-2-yl)butyl]hex-2-enamide.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309042204082D          

 28 28  0  0  1  0            999 V2000
    4.1401    3.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1401    2.3518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4256    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7112    2.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9967    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9967    1.1143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2822    2.3518    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2822    3.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1467    2.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8612    1.9393    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8612    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5757    2.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2901    2.7643    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.9882    1.6373    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.1632    3.0663    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.4256    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1401    0.7018    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1401   -0.1232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8546    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5691    1.5268    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.2671    0.3998    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.4421    1.8288    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  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  9  7  1  6  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  6  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 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  1  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
M  END

     RDKit          3D

 50 50  0  0  0  0  0  0  0  0999 V2000
   -2.3887    3.0099   -0.4661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0092    1.7575   -0.6054 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5401    0.7124    0.2440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2455    0.4250    0.1916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5950   -0.5928    0.9699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3007   -1.2955    1.7858 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7843   -0.8612    0.8841 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2926   -1.9225    1.7380 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6829   -0.1431    0.0027 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8359    0.4362    0.7388 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7840    1.2339   -0.0663 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5160    0.5977   -1.1756 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7978    1.9470    0.8345 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7395    0.7960    1.7900 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.9152    2.8384   -0.2293 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.9452    3.1128    1.8798 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1854   -1.1668   -1.0037 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2298   -1.0555   -2.3240 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6684   -2.0387   -3.0369 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0761   -3.1747   -2.3843 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7985   -2.7518   -0.7537 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5401    0.0772    1.0775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6001   -0.5823    0.1930 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2881    0.4233   -0.6897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5589   -1.3001    1.1188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8452   -2.1126    0.2183 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.6056   -2.4483    2.0849 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -6.2940   -0.1158    2.2264 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.5525    3.3481    0.5938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3221    2.9712   -0.7104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8785    3.7394   -1.1438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6430    1.0326   -0.5160 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0459   -1.6376    2.7810 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3768   -1.9866    1.6020 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7957   -2.8913    1.5321 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1231    0.6096   -0.5625 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4168   -0.3372    1.3011 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4534    1.1323    1.5536 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1757    2.1128   -0.4869 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6257   -0.4939   -1.0912 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5792    0.9826   -1.1633 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1335    0.8553   -2.1868 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7234   -1.9892   -4.1484 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4755   -4.1044   -2.8304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2365   -0.6469    1.8009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1132    0.8992    1.6301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0708   -1.3531   -0.4103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8326    0.4936   -1.6987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3376    0.0364   -0.8434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3785    1.4220   -0.2456 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
 25 28  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  1  0
 11 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
  9 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 17  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
 22 45  1  0
 22 46  1  0
 23 47  1  6
 24 48  1  0
 24 49  1  0
 24 50  1  0
  4 32  1  0
  8 33  1  0
  8 34  1  0
  8 35  1  0
  9 36  1  6
 10 37  1  0
 10 38  1  0
 11 39  1  6
 12 40  1  0
 12 41  1  0
 12 42  1  0
 19 43  1  0
 20 44  1  0
M  END


  Mrv1652309042204082D          

 28 28  0  0  1  0            999 V2000
    4.1401    3.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1401    2.3518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4256    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7112    2.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9967    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9967    1.1143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2822    2.3518    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2822    3.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1467    2.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8612    1.9393    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8612    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5757    2.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2901    2.7643    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.9882    1.6373    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.1632    3.0663    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.4256    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1401    0.7018    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1401   -0.1232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8546    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5691    1.5268    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.2671    0.3998    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.4421    1.8288    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  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  9  7  1  6  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  6  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 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  1  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0186330

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CO\C(C[C@H](C)C(Cl)(Cl)Cl)=C\C(=O)N(C)[C@@H](C[C@H](C)C(Cl)(Cl)Cl)C1=NC=CS1

> <INCHI_IDENTIFIER>
InChI=1S/C17H22Cl6N2O2S/c1-10(16(18,19)20)7-12(27-4)9-14(26)25(3)13(15-24-5-6-28-15)8-11(2)17(21,22)23/h5-6,9-11,13H,7-8H2,1-4H3/b12-9+/t10-,11-,13-/m0/s1

> <INCHI_KEY>
FAZKBTFQSATIIN-MXMUKZBDSA-N

> <FORMULA>
C17H22Cl6N2O2S

> <MOLECULAR_WEIGHT>
531.14

> <EXACT_MASS>
527.9533153

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
48.61657554636885

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E,5S)-6,6,6-trichloro-3-methoxy-N,5-dimethyl-N-[(1S,3S)-4,4,4-trichloro-3-methyl-1-(1,3-thiazol-2-yl)butyl]hex-2-enamide

> <JCHEM_LOGP>
5.096236224666667

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
2.1195822383152665

> <JCHEM_POLAR_SURFACE_AREA>
42.43

> <JCHEM_REFRACTIVITY>
123.16869999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2E,5S)-6,6,6-trichloro-3-methoxy-N,5-dimethyl-N-[(1S,3S)-4,4,4-trichloro-3-methyl-1-(1,3-thiazol-2-yl)butyl]hex-2-enamide

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 04-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-22         0                                  
HETATM    1  C   UNK     0       7.728   5.930   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       7.728   4.390   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       6.395   3.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.061   4.390   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.727   3.620   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       3.727   2.080   0.000  0.00  0.00           O+0
HETATM    7  N   UNK     0       2.393   4.390   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0       2.393   5.930   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.060   3.620   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.274   4.390   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.608   3.620   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.608   2.080   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.941   4.390   0.000  0.00  0.00           C+0
HETATM   14 Cl   UNK     0      -4.275   5.160   0.000  0.00  0.00          Cl+0
HETATM   15 Cl   UNK     0      -3.711   3.056   0.000  0.00  0.00          Cl+0
HETATM   16 Cl   UNK     0      -2.171   5.724   0.000  0.00  0.00          Cl+0
HETATM   17  C   UNK     0       1.060   2.080   0.000  0.00  0.00           C+0
HETATM   18  N   UNK     0       2.306   1.175   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0       1.830  -0.290   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.290  -0.290   0.000  0.00  0.00           C+0
HETATM   21  S   UNK     0      -0.186   1.175   0.000  0.00  0.00           S+0
HETATM   22  C   UNK     0       6.395   2.080   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       7.728   1.310   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       7.728  -0.230   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       9.062   2.080   0.000  0.00  0.00           C+0
HETATM   26 Cl   UNK     0      10.396   2.850   0.000  0.00  0.00          Cl+0
HETATM   27 Cl   UNK     0       9.832   0.746   0.000  0.00  0.00          Cl+0
HETATM   28 Cl   UNK     0       8.292   3.414   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   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   15   16                                             
CONECT   14   13                                                            
CONECT   15   13                                                            
CONECT   16   13                                                            
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   28                                             
CONECT   26   25                                                            
CONECT   27   25                                                            
CONECT   28   25                                                            
MASTER        0    0    0    0    0    0    0    0   28    0   56    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₇H₂₂Cl₆N₂O₂S

Average Mass

531.1400 Da

Monoisotopic Mass

527.95332 Da

IUPAC Name

(2E,5S)-6,6,6-trichloro-3-methoxy-N,5-dimethyl-N-[(1S,3S)-4,4,4-trichloro-3-methyl-1-(1,3-thiazol-2-yl)butyl]hex-2-enamide

Traditional Name

(2E,5S)-6,6,6-trichloro-3-methoxy-N,5-dimethyl-N-[(1S,3S)-4,4,4-trichloro-3-methyl-1-(1,3-thiazol-2-yl)butyl]hex-2-enamide

CAS Registry Number

Not Available

SMILES

CO\C(C[C@H](C)C(Cl)(Cl)Cl)=C\C(=O)N(C)[C@@H](C[C@H](C)C(Cl)(Cl)Cl)C1=NC=CS1

InChI Identifier

InChI=1S/C17H22Cl6N2O2S/c1-10(16(18,19)20)7-12(27-4)9-14(26)25(3)13(15-24-5-6-28-15)8-11(2)17(21,22)23/h5-6,9-11,13H,7-8H2,1-4H3/b12-9+/t10-,11-,13-/m0/s1

InChI Key

FAZKBTFQSATIIN-MXMUKZBDSA-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 n-acyl amines. N-acyl amines are compounds containing a fatty acid moiety linked to an amine group through an ester linkage.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty amides

Direct Parent

N-acyl amines

Alternative Parents

Substituents

N-acyl-amine
Azole
Tertiary carboxylic acid amide
Thiazole
Heteroaromatic compound
Vinylogous ester
Carboxamide group
Carboxylic acid derivative
Azacycle
Organoheterocyclic compound
Organic oxide
Organooxygen compound
Organonitrogen compound
Organochloride
Organohalogen compound
Organopnictogen compound
Alkyl chloride
Organic oxygen compound
Carbonyl group
Organic nitrogen compound
Hydrocarbon derivative
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	5.1	ChemAxon
pKa (Strongest Basic)	2.12	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	10	ChemAxon
Refractivity	123.17 m³·mol⁻¹	ChemAxon
Polarizability	48.62 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	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

163010931

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2e,5s)-6,6,6-trichloro-3-methoxy-n,5-dimethyl-n-[(1s,3s)-4,4,4-trichloro-3-methyl-1-(1,3-thiazol-2-yl)butyl]hex-2-enamide (NP0186330)

MOL for NP0186330 ((2e,5s)-6,6,6-trichloro-3-methoxy-n,5-dimethyl-n-[(1s,3s)-4,4,4-trichloro-3-methyl-1-(1,3-thiazol-2-yl)butyl]hex-2-enamide)

3D MOL for NP0186330 ((2e,5s)-6,6,6-trichloro-3-methoxy-n,5-dimethyl-n-[(1s,3s)-4,4,4-trichloro-3-methyl-1-(1,3-thiazol-2-yl)butyl]hex-2-enamide)

3D SDF for NP0186330 ((2e,5s)-6,6,6-trichloro-3-methoxy-n,5-dimethyl-n-[(1s,3s)-4,4,4-trichloro-3-methyl-1-(1,3-thiazol-2-yl)butyl]hex-2-enamide)

3D-SDF for NP0186330 ((2e,5s)-6,6,6-trichloro-3-methoxy-n,5-dimethyl-n-[(1s,3s)-4,4,4-trichloro-3-methyl-1-(1,3-thiazol-2-yl)butyl]hex-2-enamide)

PDB for NP0186330 ((2e,5s)-6,6,6-trichloro-3-methoxy-n,5-dimethyl-n-[(1s,3s)-4,4,4-trichloro-3-methyl-1-(1,3-thiazol-2-yl)butyl]hex-2-enamide)

3D PDB for NP0186330 ((2e,5s)-6,6,6-trichloro-3-methoxy-n,5-dimethyl-n-[(1s,3s)-4,4,4-trichloro-3-methyl-1-(1,3-thiazol-2-yl)butyl]hex-2-enamide)

SMILES for NP0186330 ((2e,5s)-6,6,6-trichloro-3-methoxy-n,5-dimethyl-n-[(1s,3s)-4,4,4-trichloro-3-methyl-1-(1,3-thiazol-2-yl)butyl]hex-2-enamide)

INCHI for NP0186330 ((2e,5s)-6,6,6-trichloro-3-methoxy-n,5-dimethyl-n-[(1s,3s)-4,4,4-trichloro-3-methyl-1-(1,3-thiazol-2-yl)butyl]hex-2-enamide)

Structure for NP0186330 ((2e,5s)-6,6,6-trichloro-3-methoxy-n,5-dimethyl-n-[(1s,3s)-4,4,4-trichloro-3-methyl-1-(1,3-thiazol-2-yl)butyl]hex-2-enamide)

3D Structure for NP0186330 ((2e,5s)-6,6,6-trichloro-3-methoxy-n,5-dimethyl-n-[(1s,3s)-4,4,4-trichloro-3-methyl-1-(1,3-thiazol-2-yl)butyl]hex-2-enamide)