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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 02:38:15 UTC

Update Date

2021-09-26 22:59:25 UTC

HMDB ID

HMDB0248893

Secondary Accession Numbers

None

Metabolite Identification

Common Name

2-({6-Amino-3,5-dicyano-4-[4-(cyclopropylmethoxy)phenyl]pyridin-2-yl}sulfanyl)acetamide

Description

2-({6-Amino-3,5-dicyano-4-[4-(cyclopropylmethoxy)phenyl]pyridin-2-yl}sulfanyl)acetamide belongs to the class of organic compounds known as phenylpyridines. These are polycyclic aromatic compounds containing a benzene ring linked to a pyridine ring through a CC or CN bond. Based on a literature review a significant number of articles have been published on 2-({6-Amino-3,5-dicyano-4-[4-(cyclopropylmethoxy)phenyl]pyridin-2-yl}sulfanyl)acetamide. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2-({6-amino-3,5-dicyano-4-[4-(cyclopropylmethoxy)phenyl]pyridin-2-yl}sulfanyl)acetamide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2-({6-Amino-3,5-dicyano-4-[4-(cyclopropylmethoxy)phenyl]pyridin-2-yl}sulfanyl)acetamide is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

  Mrv1652309112104382D          

 27 29  0  0  0  0            999 V2000
    1.8414   -5.6645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -5.6645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    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
    1.4289   -1.6500    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   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 S   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
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.8250    0.0000 N   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
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  6 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 12 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  3  0  0  0  0
 16 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 14 25  1  0  0  0  0
 13 26  1  0  0  0  0
 26 27  3  0  0  0  0
M  END

HMDB0248893
     RDKit          3D
2-({6-Amino-3,5-dicyano-4-[4-(cyclopropylmethoxy)phenyl]pyridin-2-yl}sulfanyl...
 44 46  0  0  0  0  0  0  0  0999 V2000
    0.5504    3.6062    1.0981 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1347    2.6172    0.8809 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8845    1.3993    0.6150 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2448    1.3573    0.8144 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8455    2.5604    1.2992 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9326    0.2319    0.5666 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3302   -0.8955    0.1175 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3404   -2.3245   -0.1933 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0792   -2.0361    0.1376 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7102   -1.0516   -0.7759 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0890   -0.7629   -0.6479 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0508   -0.4616   -1.6668 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9613   -0.9079   -0.0990 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3413   -2.1088   -0.5756 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8387   -3.0915   -0.9795 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2622    0.2530    0.1573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1714    0.2636   -0.0682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0358    0.3583    1.0108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4091    0.3495    0.7850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9268    0.2481   -0.4836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3015    0.2440   -0.6607 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2057    0.3549    0.4140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6042    0.2967   -0.1942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8905   -1.0039   -0.9464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5784   -0.6856    0.3308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0522    0.1547   -1.5405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6759    0.1619   -1.3432 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8495    2.6451    2.3552 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2393    3.2751    0.6559 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6104   -3.0011   -0.0034 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2822   -1.7298    1.1836 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7955   -0.8416   -1.4251 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4435   -0.4494    0.2763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6955    0.4445    2.0367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0744    0.4281    1.6581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1084   -0.4563    1.1660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1390    1.3646    0.9056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9577    1.2400   -0.6881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0592   -1.7658   -0.9536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3853   -0.8784   -1.9175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3764   -1.2490    1.2498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6438   -0.3739    0.2395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4726    0.0750   -2.5488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0528    0.0859   -2.2425 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
  7 13  1  0
 13 14  1  0
 14 15  3  0
 13 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 20 26  1  0
 26 27  2  0
 16  3  1  0
 27 17  1  0
 25 23  1  0
  5 28  1  0
  5 29  1  0
  9 30  1  0
  9 31  1  0
 11 32  1  0
 11 33  1  0
 18 34  1  0
 19 35  1  0
 22 36  1  0
 22 37  1  0
 23 38  1  0
 24 39  1  0
 24 40  1  0
 25 41  1  0
 25 42  1  0
 26 43  1  0
 27 44  1  0
M  END

  Mrv1652309112104382D          

 27 29  0  0  0  0            999 V2000
    1.8414   -5.6645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -5.6645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    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
    1.4289   -1.6500    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   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 S   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
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.8250    0.0000 N   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
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  6 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 12 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  3  0  0  0  0
 16 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 14 25  1  0  0  0  0
 13 26  1  0  0  0  0
 26 27  3  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0248893

> <DATABASE_NAME>
hmdb

> <SMILES>
NC(=O)CSC1=C(C#N)C(C2=CC=C(OCC3CC3)C=C2)=C(C#N)C(N)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C19H17N5O2S/c20-7-14-17(12-3-5-13(6-4-12)26-9-11-1-2-11)15(8-21)19(24-18(14)23)27-10-16(22)25/h3-6,11H,1-2,9-10H2,(H2,22,25)(H2,23,24)

> <INCHI_KEY>
ZTYHZMAZUWOXNC-UHFFFAOYSA-N

> <FORMULA>
C19H17N5O2S

> <MOLECULAR_WEIGHT>
379.44

> <EXACT_MASS>
379.110295981

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_POLARIZABILITY>
39.14557124108166

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-({6-amino-3,5-dicyano-4-[4-(cyclopropylmethoxy)phenyl]pyridin-2-yl}sulfanyl)acetamide

> <ALOGPS_LOGP>
2.24

> <JCHEM_LOGP>
2.0858101813333336

> <ALOGPS_LOGS>
-4.07

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.580595033288184

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.793772397746029

> <JCHEM_PKA_STRONGEST_BASIC>
-1.1173565902404796

> <JCHEM_POLAR_SURFACE_AREA>
138.81

> <JCHEM_REFRACTIVITY>
105.02639999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.22e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-({6-amino-3,5-dicyano-4-[4-(cyclopropylmethoxy)phenyl]pyridin-2-yl}sulfanyl)acetamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0248893
     RDKit          3D
2-({6-Amino-3,5-dicyano-4-[4-(cyclopropylmethoxy)phenyl]pyridin-2-yl}sulfanyl...
 44 46  0  0  0  0  0  0  0  0999 V2000
    0.5504    3.6062    1.0981 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1347    2.6172    0.8809 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8845    1.3993    0.6150 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2448    1.3573    0.8144 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8455    2.5604    1.2992 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9326    0.2319    0.5666 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3302   -0.8955    0.1175 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3404   -2.3245   -0.1933 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0792   -2.0361    0.1376 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7102   -1.0516   -0.7759 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0890   -0.7629   -0.6479 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0508   -0.4616   -1.6668 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9613   -0.9079   -0.0990 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3413   -2.1088   -0.5756 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8387   -3.0915   -0.9795 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2622    0.2530    0.1573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1714    0.2636   -0.0682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0358    0.3583    1.0108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4091    0.3495    0.7850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9268    0.2481   -0.4836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3015    0.2440   -0.6607 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2057    0.3549    0.4140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6042    0.2967   -0.1942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8905   -1.0039   -0.9464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5784   -0.6856    0.3308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0522    0.1547   -1.5405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6759    0.1619   -1.3432 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8495    2.6451    2.3552 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2393    3.2751    0.6559 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6104   -3.0011   -0.0034 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2822   -1.7298    1.1836 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7955   -0.8416   -1.4251 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4435   -0.4494    0.2763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6955    0.4445    2.0367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0744    0.4281    1.6581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1084   -0.4563    1.1660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1390    1.3646    0.9056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9577    1.2400   -0.6881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0592   -1.7658   -0.9536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3853   -0.8784   -1.9175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3764   -1.2490    1.2498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6438   -0.3739    0.2395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4726    0.0750   -2.5488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0528    0.0859   -2.2425 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
  7 13  1  0
 13 14  1  0
 14 15  3  0
 13 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 20 26  1  0
 26 27  2  0
 16  3  1  0
 27 17  1  0
 25 23  1  0
  5 28  1  0
  5 29  1  0
  9 30  1  0
  9 31  1  0
 11 32  1  0
 11 33  1  0
 18 34  1  0
 19 35  1  0
 22 36  1  0
 22 37  1  0
 23 38  1  0
 24 39  1  0
 24 40  1  0
 25 41  1  0
 25 42  1  0
 26 43  1  0
 27 44  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0       3.437 -10.574   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.897 -10.574   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667  -9.240   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       1.334  -6.930   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0       1.334   2.310   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0       5.335  -1.540   0.000  0.00  0.00           N+0
HETATM   20  S   UNK     0       4.001   2.310   0.000  0.00  0.00           S+0
HETATM   21  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       5.335   6.160   0.000  0.00  0.00           O+0
HETATM   24  N   UNK     0       6.668   3.850   0.000  0.00  0.00           N+0
HETATM   25  N   UNK     0      -1.334   2.310   0.000  0.00  0.00           N+0
HETATM   26  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   27  N   UNK     0      -2.667  -1.540   0.000  0.00  0.00           N+0
CONECT    1    2    3                                                       
CONECT    2    1    3                                                       
CONECT    3    2    1    4                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   11                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   12                                                  
CONECT   10    9   11                                                       
CONECT   11   10    6                                                       
CONECT   12    9   13   17                                                  
CONECT   13   12   14   26                                                  
CONECT   14   13   15   25                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   20                                                  
CONECT   17   16   12   18                                                  
CONECT   18   17   19                                                       
CONECT   19   18                                                            
CONECT   20   16   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22                                                            
CONECT   25   14                                                            
CONECT   26   13   27                                                       
CONECT   27   26                                                            
MASTER        0    0    0    0    0    0    0    0   27    0   58    0
END

COMPND    HMDB0248893
HETATM    1  N1  UNL     1       0.550   3.606   1.098  1.00  0.00           N  
HETATM    2  C1  UNL     1       1.135   2.617   0.881  1.00  0.00           C  
HETATM    3  C2  UNL     1       1.884   1.399   0.615  1.00  0.00           C  
HETATM    4  C3  UNL     1       3.245   1.357   0.814  1.00  0.00           C  
HETATM    5  N2  UNL     1       3.846   2.560   1.299  1.00  0.00           N  
HETATM    6  N3  UNL     1       3.933   0.232   0.567  1.00  0.00           N  
HETATM    7  C4  UNL     1       3.330  -0.895   0.117  1.00  0.00           C  
HETATM    8  S1  UNL     1       4.340  -2.325  -0.193  1.00  0.00           S  
HETATM    9  C5  UNL     1       6.079  -2.036   0.138  1.00  0.00           C  
HETATM   10  C6  UNL     1       6.710  -1.052  -0.776  1.00  0.00           C  
HETATM   11  N4  UNL     1       8.089  -0.763  -0.648  1.00  0.00           N  
HETATM   12  O1  UNL     1       6.051  -0.462  -1.667  1.00  0.00           O  
HETATM   13  C7  UNL     1       1.961  -0.908  -0.099  1.00  0.00           C  
HETATM   14  C8  UNL     1       1.341  -2.109  -0.576  1.00  0.00           C  
HETATM   15  N5  UNL     1       0.839  -3.092  -0.980  1.00  0.00           N  
HETATM   16  C9  UNL     1       1.262   0.253   0.157  1.00  0.00           C  
HETATM   17  C10 UNL     1      -0.171   0.264  -0.068  1.00  0.00           C  
HETATM   18  C11 UNL     1      -1.036   0.358   1.011  1.00  0.00           C  
HETATM   19  C12 UNL     1      -2.409   0.349   0.785  1.00  0.00           C  
HETATM   20  C13 UNL     1      -2.927   0.248  -0.484  1.00  0.00           C  
HETATM   21  O2  UNL     1      -4.301   0.244  -0.661  1.00  0.00           O  
HETATM   22  C14 UNL     1      -5.206   0.355   0.414  1.00  0.00           C  
HETATM   23  C15 UNL     1      -6.604   0.297  -0.194  1.00  0.00           C  
HETATM   24  C16 UNL     1      -6.890  -1.004  -0.946  1.00  0.00           C  
HETATM   25  C17 UNL     1      -7.578  -0.686   0.331  1.00  0.00           C  
HETATM   26  C18 UNL     1      -2.052   0.155  -1.540  1.00  0.00           C  
HETATM   27  C19 UNL     1      -0.676   0.162  -1.343  1.00  0.00           C  
HETATM   28  H1  UNL     1       3.850   2.645   2.355  1.00  0.00           H  
HETATM   29  H2  UNL     1       4.239   3.275   0.656  1.00  0.00           H  
HETATM   30  H3  UNL     1       6.610  -3.001  -0.003  1.00  0.00           H  
HETATM   31  H4  UNL     1       6.282  -1.730   1.184  1.00  0.00           H  
HETATM   32  H5  UNL     1       8.795  -0.842  -1.425  1.00  0.00           H  
HETATM   33  H6  UNL     1       8.444  -0.449   0.276  1.00  0.00           H  
HETATM   34  H7  UNL     1      -0.696   0.445   2.037  1.00  0.00           H  
HETATM   35  H8  UNL     1      -3.074   0.428   1.658  1.00  0.00           H  
HETATM   36  H9  UNL     1      -5.108  -0.456   1.166  1.00  0.00           H  
HETATM   37  H10 UNL     1      -5.139   1.365   0.906  1.00  0.00           H  
HETATM   38  H11 UNL     1      -6.958   1.240  -0.688  1.00  0.00           H  
HETATM   39  H12 UNL     1      -6.059  -1.766  -0.954  1.00  0.00           H  
HETATM   40  H13 UNL     1      -7.385  -0.878  -1.917  1.00  0.00           H  
HETATM   41  H14 UNL     1      -7.376  -1.249   1.250  1.00  0.00           H  
HETATM   42  H15 UNL     1      -8.644  -0.374   0.239  1.00  0.00           H  
HETATM   43  H16 UNL     1      -2.473   0.075  -2.549  1.00  0.00           H  
HETATM   44  H17 UNL     1      -0.053   0.086  -2.243  1.00  0.00           H  
CONECT    1    2    2    2
CONECT    2    3
CONECT    3    4    4   16
CONECT    4    5    6
CONECT    5   28   29
CONECT    6    7    7
CONECT    7    8   13
CONECT    8    9
CONECT    9   10   30   31
CONECT   10   11   12   12
CONECT   11   32   33
CONECT   13   14   16   16
CONECT   14   15   15   15
CONECT   16   17
CONECT   17   18   18   27
CONECT   18   19   34
CONECT   19   20   20   35
CONECT   20   21   26
CONECT   21   22
CONECT   22   23   36   37
CONECT   23   24   25   38
CONECT   24   25   39   40
CONECT   25   41   42
CONECT   26   27   27   43
CONECT   27   44
END

HMDB0248893
     RDKit          3D
2-({6-Amino-3,5-dicyano-4-[4-(cyclopropylmethoxy)phenyl]pyridin-2-yl}sulfanyl...
 44 46  0  0  0  0  0  0  0  0999 V2000
    0.5504    3.6062    1.0981 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1347    2.6172    0.8809 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8845    1.3993    0.6150 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2448    1.3573    0.8144 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8455    2.5604    1.2992 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9326    0.2319    0.5666 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3302   -0.8955    0.1175 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3404   -2.3245   -0.1933 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0792   -2.0361    0.1376 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7102   -1.0516   -0.7759 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0890   -0.7629   -0.6479 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0508   -0.4616   -1.6668 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9613   -0.9079   -0.0990 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3413   -2.1088   -0.5756 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8387   -3.0915   -0.9795 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2622    0.2530    0.1573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1714    0.2636   -0.0682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0358    0.3583    1.0108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4091    0.3495    0.7850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9268    0.2481   -0.4836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3015    0.2440   -0.6607 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2057    0.3549    0.4140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6042    0.2967   -0.1942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8905   -1.0039   -0.9464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5784   -0.6856    0.3308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0522    0.1547   -1.5405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6759    0.1619   -1.3432 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8495    2.6451    2.3552 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2393    3.2751    0.6559 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6104   -3.0011   -0.0034 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2822   -1.7298    1.1836 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7955   -0.8416   -1.4251 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4435   -0.4494    0.2763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6955    0.4445    2.0367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0744    0.4281    1.6581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1084   -0.4563    1.1660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1390    1.3646    0.9056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9577    1.2400   -0.6881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0592   -1.7658   -0.9536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3853   -0.8784   -1.9175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3764   -1.2490    1.2498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6438   -0.3739    0.2395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4726    0.0750   -2.5488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0528    0.0859   -2.2425 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
  7 13  1  0
 13 14  1  0
 14 15  3  0
 13 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 20 26  1  0
 26 27  2  0
 16  3  1  0
 27 17  1  0
 25 23  1  0
  5 28  1  0
  5 29  1  0
  9 30  1  0
  9 31  1  0
 11 32  1  0
 11 33  1  0
 18 34  1  0
 19 35  1  0
 22 36  1  0
 22 37  1  0
 23 38  1  0
 24 39  1  0
 24 40  1  0
 25 41  1  0
 25 42  1  0
 26 43  1  0
 27 44  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-({6-amino-3,5-dicyano-4-[4-(cyclopropylmethoxy)phenyl]pyridin-2-yl}sulphanyl)acetamide	Generator
2-((6-Amino-3,5-dicyano-4-(4-(cyclopropylmethoxy)phenyl)pyridin-2-yl)sulfanyl)acetamide	HMDB

Chemical Formula

C₁₉H₁₇N₅O₂S

Average Molecular Weight

379.44

Monoisotopic Molecular Weight

379.110295981

IUPAC Name

2-({6-amino-3,5-dicyano-4-[4-(cyclopropylmethoxy)phenyl]pyridin-2-yl}sulfanyl)acetamide

Traditional Name

2-({6-amino-3,5-dicyano-4-[4-(cyclopropylmethoxy)phenyl]pyridin-2-yl}sulfanyl)acetamide

CAS Registry Number

Not Available

SMILES

NC(=O)CSC1=C(C#N)C(C2=CC=C(OCC3CC3)C=C2)=C(C#N)C(N)=N1

InChI Identifier

InChI=1S/C19H17N5O2S/c20-7-14-17(12-3-5-13(6-4-12)26-9-11-1-2-11)15(8-21)19(24-18(14)23)27-10-16(22)25/h3-6,11H,1-2,9-10H2,(H2,22,25)(H2,23,24)

InChI Key

ZTYHZMAZUWOXNC-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylpyridines. These are polycyclic aromatic compounds containing a benzene ring linked to a pyridine ring through a CC or CN bond.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Pyridines and derivatives

Sub Class

Phenylpyridines

Direct Parent

Phenylpyridines

Alternative Parents

Substituents

4-phenylpyridine
Phenoxy compound
Aryl thioether
Phenol ether
3-pyridinecarbonitrile
Alkyl aryl ether
Aminopyridine
Alkylarylthioether
Monocyclic benzene moiety
Imidolactam
Benzenoid
Heteroaromatic compound
Amino acid or derivatives
Carboxamide group
Primary carboxylic acid amide
Carboxylic acid derivative
Ether
Carbonitrile
Nitrile
Azacycle
Sulfenyl compound
Thioether
Organopnictogen compound
Organic oxygen compound
Amine
Organic nitrogen compound
Hydrocarbon derivative
Organonitrogen compound
Organooxygen compound
Organosulfur compound
Organic oxide
Primary amine
Carbonyl group
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular 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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	2.24	ALOGPS
logP	2.09	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	14.79	ChemAxon
pKa (Strongest Basic)	-1.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	138.81 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	105.03 m³·mol⁻¹	ChemAxon
Polarizability	39.15 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

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	187.087	30932474
DeepCCS	[M-H]-	184.729	30932474
DeepCCS	[M-2H]-	218.882	30932474
DeepCCS	[M+Na]+	194.109	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2-({6-Amino-3,5-dicyano-4-[4-(cyclopropylmethoxy)phenyl]pyridin-2-yl}sulfanyl)acetamide	NC(=O)CSC1=C(C#N)C(C2=CC=C(OCC3CC3)C=C2)=C(C#N)C(N)=N1	3841.6	Standard polar	33892256
2-({6-Amino-3,5-dicyano-4-[4-(cyclopropylmethoxy)phenyl]pyridin-2-yl}sulfanyl)acetamide	NC(=O)CSC1=C(C#N)C(C2=CC=C(OCC3CC3)C=C2)=C(C#N)C(N)=N1	3401.3	Standard non polar	33892256
2-({6-Amino-3,5-dicyano-4-[4-(cyclopropylmethoxy)phenyl]pyridin-2-yl}sulfanyl)acetamide	NC(=O)CSC1=C(C#N)C(C2=CC=C(OCC3CC3)C=C2)=C(C#N)C(N)=N1	3994.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
2-({6-Amino-3,5-dicyano-4-[4-(cyclopropylmethoxy)phenyl]pyridin-2-yl}sulfanyl)acetamide,1TMS,isomer #1	C[Si](C)(C)NC(=O)CSC1=NC(N)=C(C#N)C(C2=CC=C(OCC3CC3)C=C2)=C1C#N	3864.8	Semi standard non polar	33892256
2-({6-Amino-3,5-dicyano-4-[4-(cyclopropylmethoxy)phenyl]pyridin-2-yl}sulfanyl)acetamide,1TMS,isomer #1	C[Si](C)(C)NC(=O)CSC1=NC(N)=C(C#N)C(C2=CC=C(OCC3CC3)C=C2)=C1C#N	3199.5	Standard non polar	33892256
2-({6-Amino-3,5-dicyano-4-[4-(cyclopropylmethoxy)phenyl]pyridin-2-yl}sulfanyl)acetamide,1TMS,isomer #1	C[Si](C)(C)NC(=O)CSC1=NC(N)=C(C#N)C(C2=CC=C(OCC3CC3)C=C2)=C1C#N	5389.7	Standard polar	33892256
2-({6-Amino-3,5-dicyano-4-[4-(cyclopropylmethoxy)phenyl]pyridin-2-yl}sulfanyl)acetamide,1TMS,isomer #2	C[Si](C)(C)NC1=NC(SCC(N)=O)=C(C#N)C(C2=CC=C(OCC3CC3)C=C2)=C1C#N	3835.1	Semi standard non polar	33892256
2-({6-Amino-3,5-dicyano-4-[4-(cyclopropylmethoxy)phenyl]pyridin-2-yl}sulfanyl)acetamide,1TMS,isomer #2	C[Si](C)(C)NC1=NC(SCC(N)=O)=C(C#N)C(C2=CC=C(OCC3CC3)C=C2)=C1C#N	3185.2	Standard non polar	33892256
2-({6-Amino-3,5-dicyano-4-[4-(cyclopropylmethoxy)phenyl]pyridin-2-yl}sulfanyl)acetamide,1TMS,isomer #2	C[Si](C)(C)NC1=NC(SCC(N)=O)=C(C#N)C(C2=CC=C(OCC3CC3)C=C2)=C1C#N	5586.7	Standard polar	33892256
2-({6-Amino-3,5-dicyano-4-[4-(cyclopropylmethoxy)phenyl]pyridin-2-yl}sulfanyl)acetamide,2TMS,isomer #1	C[Si](C)(C)NC(=O)CSC1=NC(N[Si](C)(C)C)=C(C#N)C(C2=CC=C(OCC3CC3)C=C2)=C1C#N	3804.3	Semi standard non polar	33892256
2-({6-Amino-3,5-dicyano-4-[4-(cyclopropylmethoxy)phenyl]pyridin-2-yl}sulfanyl)acetamide,2TMS,isomer #1	C[Si](C)(C)NC(=O)CSC1=NC(N[Si](C)(C)C)=C(C#N)C(C2=CC=C(OCC3CC3)C=C2)=C1C#N	3279.0	Standard non polar	33892256
2-({6-Amino-3,5-dicyano-4-[4-(cyclopropylmethoxy)phenyl]pyridin-2-yl}sulfanyl)acetamide,2TMS,isomer #1	C[Si](C)(C)NC(=O)CSC1=NC(N[Si](C)(C)C)=C(C#N)C(C2=CC=C(OCC3CC3)C=C2)=C1C#N	4881.4	Standard polar	33892256
2-({6-Amino-3,5-dicyano-4-[4-(cyclopropylmethoxy)phenyl]pyridin-2-yl}sulfanyl)acetamide,2TMS,isomer #2	C[Si](C)(C)N(C(=O)CSC1=NC(N)=C(C#N)C(C2=CC=C(OCC3CC3)C=C2)=C1C#N)[Si](C)(C)C	3853.3	Semi standard non polar	33892256
2-({6-Amino-3,5-dicyano-4-[4-(cyclopropylmethoxy)phenyl]pyridin-2-yl}sulfanyl)acetamide,2TMS,isomer #2	C[Si](C)(C)N(C(=O)CSC1=NC(N)=C(C#N)C(C2=CC=C(OCC3CC3)C=C2)=C1C#N)[Si](C)(C)C	3314.4	Standard non polar	33892256
2-({6-Amino-3,5-dicyano-4-[4-(cyclopropylmethoxy)phenyl]pyridin-2-yl}sulfanyl)acetamide,2TMS,isomer #2	C[Si](C)(C)N(C(=O)CSC1=NC(N)=C(C#N)C(C2=CC=C(OCC3CC3)C=C2)=C1C#N)[Si](C)(C)C	5135.6	Standard polar	33892256
2-({6-Amino-3,5-dicyano-4-[4-(cyclopropylmethoxy)phenyl]pyridin-2-yl}sulfanyl)acetamide,2TMS,isomer #3	C[Si](C)(C)N(C1=NC(SCC(N)=O)=C(C#N)C(C2=CC=C(OCC3CC3)C=C2)=C1C#N)[Si](C)(C)C	3741.3	Semi standard non polar	33892256
2-({6-Amino-3,5-dicyano-4-[4-(cyclopropylmethoxy)phenyl]pyridin-2-yl}sulfanyl)acetamide,2TMS,isomer #3	C[Si](C)(C)N(C1=NC(SCC(N)=O)=C(C#N)C(C2=CC=C(OCC3CC3)C=C2)=C1C#N)[Si](C)(C)C	3181.6	Standard non polar	33892256
2-({6-Amino-3,5-dicyano-4-[4-(cyclopropylmethoxy)phenyl]pyridin-2-yl}sulfanyl)acetamide,2TMS,isomer #3	C[Si](C)(C)N(C1=NC(SCC(N)=O)=C(C#N)C(C2=CC=C(OCC3CC3)C=C2)=C1C#N)[Si](C)(C)C	5303.2	Standard polar	33892256
2-({6-Amino-3,5-dicyano-4-[4-(cyclopropylmethoxy)phenyl]pyridin-2-yl}sulfanyl)acetamide,3TMS,isomer #1	C[Si](C)(C)NC1=NC(SCC(=O)N([Si](C)(C)C)[Si](C)(C)C)=C(C#N)C(C2=CC=C(OCC3CC3)C=C2)=C1C#N	3782.8	Semi standard non polar	33892256
2-({6-Amino-3,5-dicyano-4-[4-(cyclopropylmethoxy)phenyl]pyridin-2-yl}sulfanyl)acetamide,3TMS,isomer #1	C[Si](C)(C)NC1=NC(SCC(=O)N([Si](C)(C)C)[Si](C)(C)C)=C(C#N)C(C2=CC=C(OCC3CC3)C=C2)=C1C#N	3381.3	Standard non polar	33892256
2-({6-Amino-3,5-dicyano-4-[4-(cyclopropylmethoxy)phenyl]pyridin-2-yl}sulfanyl)acetamide,3TMS,isomer #1	C[Si](C)(C)NC1=NC(SCC(=O)N([Si](C)(C)C)[Si](C)(C)C)=C(C#N)C(C2=CC=C(OCC3CC3)C=C2)=C1C#N	4570.6	Standard polar	33892256
2-({6-Amino-3,5-dicyano-4-[4-(cyclopropylmethoxy)phenyl]pyridin-2-yl}sulfanyl)acetamide,3TMS,isomer #2	C[Si](C)(C)NC(=O)CSC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=C(C#N)C(C2=CC=C(OCC3CC3)C=C2)=C1C#N	3679.7	Semi standard non polar	33892256
2-({6-Amino-3,5-dicyano-4-[4-(cyclopropylmethoxy)phenyl]pyridin-2-yl}sulfanyl)acetamide,3TMS,isomer #2	C[Si](C)(C)NC(=O)CSC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=C(C#N)C(C2=CC=C(OCC3CC3)C=C2)=C1C#N	3263.7	Standard non polar	33892256
2-({6-Amino-3,5-dicyano-4-[4-(cyclopropylmethoxy)phenyl]pyridin-2-yl}sulfanyl)acetamide,3TMS,isomer #2	C[Si](C)(C)NC(=O)CSC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=C(C#N)C(C2=CC=C(OCC3CC3)C=C2)=C1C#N	4547.7	Standard polar	33892256
2-({6-Amino-3,5-dicyano-4-[4-(cyclopropylmethoxy)phenyl]pyridin-2-yl}sulfanyl)acetamide,4TMS,isomer #1	C[Si](C)(C)N(C(=O)CSC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=C(C#N)C(C2=CC=C(OCC3CC3)C=C2)=C1C#N)[Si](C)(C)C	3766.9	Semi standard non polar	33892256
2-({6-Amino-3,5-dicyano-4-[4-(cyclopropylmethoxy)phenyl]pyridin-2-yl}sulfanyl)acetamide,4TMS,isomer #1	C[Si](C)(C)N(C(=O)CSC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=C(C#N)C(C2=CC=C(OCC3CC3)C=C2)=C1C#N)[Si](C)(C)C	3329.0	Standard non polar	33892256
2-({6-Amino-3,5-dicyano-4-[4-(cyclopropylmethoxy)phenyl]pyridin-2-yl}sulfanyl)acetamide,4TMS,isomer #1	C[Si](C)(C)N(C(=O)CSC1=NC(N([Si](C)(C)C)[Si](C)(C)C)=C(C#N)C(C2=CC=C(OCC3CC3)C=C2)=C1C#N)[Si](C)(C)C	4273.9	Standard polar	33892256
2-({6-Amino-3,5-dicyano-4-[4-(cyclopropylmethoxy)phenyl]pyridin-2-yl}sulfanyl)acetamide,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=O)CSC1=NC(N)=C(C#N)C(C2=CC=C(OCC3CC3)C=C2)=C1C#N	4083.0	Semi standard non polar	33892256
2-({6-Amino-3,5-dicyano-4-[4-(cyclopropylmethoxy)phenyl]pyridin-2-yl}sulfanyl)acetamide,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=O)CSC1=NC(N)=C(C#N)C(C2=CC=C(OCC3CC3)C=C2)=C1C#N	3362.4	Standard non polar	33892256
2-({6-Amino-3,5-dicyano-4-[4-(cyclopropylmethoxy)phenyl]pyridin-2-yl}sulfanyl)acetamide,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=O)CSC1=NC(N)=C(C#N)C(C2=CC=C(OCC3CC3)C=C2)=C1C#N	5320.5	Standard polar	33892256
2-({6-Amino-3,5-dicyano-4-[4-(cyclopropylmethoxy)phenyl]pyridin-2-yl}sulfanyl)acetamide,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=NC(SCC(N)=O)=C(C#N)C(C2=CC=C(OCC3CC3)C=C2)=C1C#N	4052.4	Semi standard non polar	33892256
2-({6-Amino-3,5-dicyano-4-[4-(cyclopropylmethoxy)phenyl]pyridin-2-yl}sulfanyl)acetamide,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=NC(SCC(N)=O)=C(C#N)C(C2=CC=C(OCC3CC3)C=C2)=C1C#N	3377.7	Standard non polar	33892256
2-({6-Amino-3,5-dicyano-4-[4-(cyclopropylmethoxy)phenyl]pyridin-2-yl}sulfanyl)acetamide,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=NC(SCC(N)=O)=C(C#N)C(C2=CC=C(OCC3CC3)C=C2)=C1C#N	5528.3	Standard polar	33892256
2-({6-Amino-3,5-dicyano-4-[4-(cyclopropylmethoxy)phenyl]pyridin-2-yl}sulfanyl)acetamide,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=O)CSC1=NC(N[Si](C)(C)C(C)(C)C)=C(C#N)C(C2=CC=C(OCC3CC3)C=C2)=C1C#N	4196.2	Semi standard non polar	33892256
2-({6-Amino-3,5-dicyano-4-[4-(cyclopropylmethoxy)phenyl]pyridin-2-yl}sulfanyl)acetamide,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=O)CSC1=NC(N[Si](C)(C)C(C)(C)C)=C(C#N)C(C2=CC=C(OCC3CC3)C=C2)=C1C#N	3592.0	Standard non polar	33892256
2-({6-Amino-3,5-dicyano-4-[4-(cyclopropylmethoxy)phenyl]pyridin-2-yl}sulfanyl)acetamide,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=O)CSC1=NC(N[Si](C)(C)C(C)(C)C)=C(C#N)C(C2=CC=C(OCC3CC3)C=C2)=C1C#N	4851.7	Standard polar	33892256
2-({6-Amino-3,5-dicyano-4-[4-(cyclopropylmethoxy)phenyl]pyridin-2-yl}sulfanyl)acetamide,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(C(=O)CSC1=NC(N)=C(C#N)C(C2=CC=C(OCC3CC3)C=C2)=C1C#N)[Si](C)(C)C(C)(C)C	4252.0	Semi standard non polar	33892256
2-({6-Amino-3,5-dicyano-4-[4-(cyclopropylmethoxy)phenyl]pyridin-2-yl}sulfanyl)acetamide,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(C(=O)CSC1=NC(N)=C(C#N)C(C2=CC=C(OCC3CC3)C=C2)=C1C#N)[Si](C)(C)C(C)(C)C	3646.0	Standard non polar	33892256
2-({6-Amino-3,5-dicyano-4-[4-(cyclopropylmethoxy)phenyl]pyridin-2-yl}sulfanyl)acetamide,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(C(=O)CSC1=NC(N)=C(C#N)C(C2=CC=C(OCC3CC3)C=C2)=C1C#N)[Si](C)(C)C(C)(C)C	5018.3	Standard polar	33892256
2-({6-Amino-3,5-dicyano-4-[4-(cyclopropylmethoxy)phenyl]pyridin-2-yl}sulfanyl)acetamide,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(C1=NC(SCC(N)=O)=C(C#N)C(C2=CC=C(OCC3CC3)C=C2)=C1C#N)[Si](C)(C)C(C)(C)C	4187.1	Semi standard non polar	33892256
2-({6-Amino-3,5-dicyano-4-[4-(cyclopropylmethoxy)phenyl]pyridin-2-yl}sulfanyl)acetamide,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(C1=NC(SCC(N)=O)=C(C#N)C(C2=CC=C(OCC3CC3)C=C2)=C1C#N)[Si](C)(C)C(C)(C)C	3614.5	Standard non polar	33892256
2-({6-Amino-3,5-dicyano-4-[4-(cyclopropylmethoxy)phenyl]pyridin-2-yl}sulfanyl)acetamide,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(C1=NC(SCC(N)=O)=C(C#N)C(C2=CC=C(OCC3CC3)C=C2)=C1C#N)[Si](C)(C)C(C)(C)C	5185.3	Standard polar	33892256
2-({6-Amino-3,5-dicyano-4-[4-(cyclopropylmethoxy)phenyl]pyridin-2-yl}sulfanyl)acetamide,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=NC(SCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C(C#N)C(C2=CC=C(OCC3CC3)C=C2)=C1C#N	4367.3	Semi standard non polar	33892256
2-({6-Amino-3,5-dicyano-4-[4-(cyclopropylmethoxy)phenyl]pyridin-2-yl}sulfanyl)acetamide,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=NC(SCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C(C#N)C(C2=CC=C(OCC3CC3)C=C2)=C1C#N	3826.9	Standard non polar	33892256
2-({6-Amino-3,5-dicyano-4-[4-(cyclopropylmethoxy)phenyl]pyridin-2-yl}sulfanyl)acetamide,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=NC(SCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C(C#N)C(C2=CC=C(OCC3CC3)C=C2)=C1C#N	4628.4	Standard polar	33892256
2-({6-Amino-3,5-dicyano-4-[4-(cyclopropylmethoxy)phenyl]pyridin-2-yl}sulfanyl)acetamide,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(=O)CSC1=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C(C#N)C(C2=CC=C(OCC3CC3)C=C2)=C1C#N	4300.0	Semi standard non polar	33892256
2-({6-Amino-3,5-dicyano-4-[4-(cyclopropylmethoxy)phenyl]pyridin-2-yl}sulfanyl)acetamide,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(=O)CSC1=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C(C#N)C(C2=CC=C(OCC3CC3)C=C2)=C1C#N	3790.2	Standard non polar	33892256
2-({6-Amino-3,5-dicyano-4-[4-(cyclopropylmethoxy)phenyl]pyridin-2-yl}sulfanyl)acetamide,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(=O)CSC1=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C(C#N)C(C2=CC=C(OCC3CC3)C=C2)=C1C#N	4611.7	Standard polar	33892256
2-({6-Amino-3,5-dicyano-4-[4-(cyclopropylmethoxy)phenyl]pyridin-2-yl}sulfanyl)acetamide,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C(=O)CSC1=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C(C#N)C(C2=CC=C(OCC3CC3)C=C2)=C1C#N)[Si](C)(C)C(C)(C)C	4552.1	Semi standard non polar	33892256
2-({6-Amino-3,5-dicyano-4-[4-(cyclopropylmethoxy)phenyl]pyridin-2-yl}sulfanyl)acetamide,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C(=O)CSC1=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C(C#N)C(C2=CC=C(OCC3CC3)C=C2)=C1C#N)[Si](C)(C)C(C)(C)C	3994.7	Standard non polar	33892256
2-({6-Amino-3,5-dicyano-4-[4-(cyclopropylmethoxy)phenyl]pyridin-2-yl}sulfanyl)acetamide,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C(=O)CSC1=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C(C#N)C(C2=CC=C(OCC3CC3)C=C2)=C1C#N)[Si](C)(C)C(C)(C)C	4409.8	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 2-({6-Amino-3,5-dicyano-4-[4-(cyclopropylmethoxy)phenyl]pyridin-2-yl}sulfanyl)acetamide GC-MS (Non-derivatized) - 70eV, Positive	splash10-002f-6029000000-90d03fa1e67503f3e8b2	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-({6-Amino-3,5-dicyano-4-[4-(cyclopropylmethoxy)phenyl]pyridin-2-yl}sulfanyl)acetamide GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-({6-Amino-3,5-dicyano-4-[4-(cyclopropylmethoxy)phenyl]pyridin-2-yl}sulfanyl)acetamide 10V, Positive-QTOF	splash10-001i-0019000000-3b0cfc0631814d826496	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-({6-Amino-3,5-dicyano-4-[4-(cyclopropylmethoxy)phenyl]pyridin-2-yl}sulfanyl)acetamide 20V, Positive-QTOF	splash10-001i-0039000000-0eccb0bf589c872fb14e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-({6-Amino-3,5-dicyano-4-[4-(cyclopropylmethoxy)phenyl]pyridin-2-yl}sulfanyl)acetamide 40V, Positive-QTOF	splash10-01p9-0192000000-2971c663c211a55885d3	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-({6-Amino-3,5-dicyano-4-[4-(cyclopropylmethoxy)phenyl]pyridin-2-yl}sulfanyl)acetamide 10V, Negative-QTOF	splash10-004i-0029000000-6099a44f98f8fb376cd0	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-({6-Amino-3,5-dicyano-4-[4-(cyclopropylmethoxy)phenyl]pyridin-2-yl}sulfanyl)acetamide 20V, Negative-QTOF	splash10-000i-0094000000-3409d1927c70b3f8c959	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-({6-Amino-3,5-dicyano-4-[4-(cyclopropylmethoxy)phenyl]pyridin-2-yl}sulfanyl)acetamide 40V, Negative-QTOF	splash10-00kf-5191000000-ee55b9e718a724beab8e	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

9892551

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

BAY_60-6583

METLIN ID

Not Available

PubChem Compound

11717831

PDB ID

Not Available

ChEBI ID

131358

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for 2-({6-Amino-3,5-dicyano-4-[4-(cyclopropylmethoxy)phenyl]pyridin-2-yl}sulfanyl)acetamide (HMDB0248893)

MOL for HMDB0248893 (2-({6-Amino-3,5-dicyano-4-[4-(cyclopropylmethoxy)phenyl]pyridin-2-yl}sulfanyl)acetamide)

3D MOL for HMDB0248893 (2-({6-Amino-3,5-dicyano-4-[4-(cyclopropylmethoxy)phenyl]pyridin-2-yl}sulfanyl)acetamide)

3D SDF for HMDB0248893 (2-({6-Amino-3,5-dicyano-4-[4-(cyclopropylmethoxy)phenyl]pyridin-2-yl}sulfanyl)acetamide)

3D-SDF for HMDB0248893 (2-({6-Amino-3,5-dicyano-4-[4-(cyclopropylmethoxy)phenyl]pyridin-2-yl}sulfanyl)acetamide)

PDB for HMDB0248893 (2-({6-Amino-3,5-dicyano-4-[4-(cyclopropylmethoxy)phenyl]pyridin-2-yl}sulfanyl)acetamide)

3D PDB for HMDB0248893 (2-({6-Amino-3,5-dicyano-4-[4-(cyclopropylmethoxy)phenyl]pyridin-2-yl}sulfanyl)acetamide)

SMILES for HMDB0248893 (2-({6-Amino-3,5-dicyano-4-[4-(cyclopropylmethoxy)phenyl]pyridin-2-yl}sulfanyl)acetamide)

INCHI for HMDB0248893 (2-({6-Amino-3,5-dicyano-4-[4-(cyclopropylmethoxy)phenyl]pyridin-2-yl}sulfanyl)acetamide)

Structure for HMDB0248893 (2-({6-Amino-3,5-dicyano-4-[4-(cyclopropylmethoxy)phenyl]pyridin-2-yl}sulfanyl)acetamide)

3D Structure for HMDB0248893 (2-({6-Amino-3,5-dicyano-4-[4-(cyclopropylmethoxy)phenyl]pyridin-2-yl}sulfanyl)acetamide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra