5-[(5-cyano-2-pyridinyl)methyl]-3-methyl-N-(3-methylsulfonylphenyl)-1,2-thiazole-4-carboxamide

C19H16N4O3S2 — CID 159092776

IUPAC5-[(5-cyano-2-pyridinyl)methyl]-3-methyl-N-(3-methylsulfonylphenyl)-1,2-thiazole-4-carboxamide
SMILESCc1nsc(Cc2ccc(C#N)cn2)c1C(=O)Nc1cccc(S(C)(=O)=O)c1
InChIInChI=1S/C19H16N4O3S2/c1-12-18(17(27-23-12)9-14-7-6-13(10-20)11-21-14)19(24)22-15-4-3-5-16(8-15)28(2,25)26/h3-8,11H,9H2,1-2H3,(H,22,24)
InChIKeyKCGYASGKWGZPEL-UHFFFAOYSA-N
MW412.50 g/mol
LogP2.96
Rot. Bonds5

About 5-[(5-cyano-2-pyridinyl)methyl]-3-methyl-N-(3-methylsulfonylphenyl)-1,2-thiazole-4-carboxamide

5-[(5-cyano-2-pyridinyl)methyl]-3-methyl-N-(3-methylsulfonylphenyl)-1,2-thiazole-4-carboxamide (PubChem CID 159092776) has the molecular formula C19H16N4O3S2 and a molecular weight of 412.50 g/mol. Its IUPAC name is 5-[(5-cyano-2-pyridinyl)methyl]-3-methyl-N-(3-methylsulfonylphenyl)-1,2-thiazole-4-carboxamide.

Molecular Properties

Compound Name5-[(5-cyano-2-pyridinyl)methyl]-3-methyl-N-(3-methylsulfonylphenyl)-1,2-thiazole-4-carboxamide
PubChem CID159092776
Molecular FormulaC19H16N4O3S2
Molecular Weight412.50 g/mol
Exact Mass412.07
IUPAC Name5-[(5-cyano-2-pyridinyl)methyl]-3-methyl-N-(3-methylsulfonylphenyl)-1,2-thiazole-4-carboxamide
SMILESCc1nsc(Cc2ccc(C#N)cn2)c1C(=O)Nc1cccc(S(C)(=O)=O)c1
InChIInChI=1S/C19H16N4O3S2/c1-12-18(17(27-23-12)9-14-7-6-13(10-20)11-21-14)19(24)22-15-4-3-5-16(8-15)28(2,25)26/h3-8,11H,9H2,1-2H3,(H,22,24)
InChIKeyKCGYASGKWGZPEL-UHFFFAOYSA-N
XLogP2.96
TPSA112.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.50
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

5-[(4-cyano-2-pyridinyl)methyl]-3-methyl-N-[3-(3-methylbutanoyl)phenyl]-1,2-thiazole-4-carboxamide
CID 160734884
5-[(5-cyano-2-pyridinyl)methyl]-N-(6-methoxy-2-morpholin-4-yl-3-pyridinyl)-3-methyl-1,2-thiazole-4-carboxamide
CID 160909331
5-[(5-cyano-2-pyridinyl)methyl]-3-methyl-N-[6-[1-(2,2,2-trifluoroethyl)piperidin-3-yl]oxy-3-pyridinyl]-1,2-thiazole-4-carboxamide
CID 160949852
N-(3,4-difluorophenyl)-3-methyl-5-[[5-(methylcarbamoyl)pyrazin-2-yl]methyl]-1,2-thiazole-4-carboxamide
CID 160937304
2-(aminomethyl)-N-(3-methylsulfonylphenyl)pyridine-4-carboxamide
CID 114325907
3-(4-cyano-2-methoxyphenoxy)-6-(4-cyanophenyl)-5-methyl-N-(3-methylsulfonylphenyl)pyridazine-4-carboxamide
CID 175490294
3-(4-cyano-2-methoxyphenoxy)-6-(6-methoxy-3-pyridinyl)-5-methyl-N-(3-methylsulfonylphenyl)pyridazine-4-carboxamide
CID 175490312
2-(4-cyano-2-ethoxyphenoxy)-N-(3-methylsulfonylphenyl)acetamide
CID 9355977
3-(5-cyano-3-methylpyrazin-2-yl)oxy-5-methyl-N-(3-methylsulfonylphenyl)-6-(trifluoromethyl)pyridazine-4-carboxamide
CID 167199253
5-amino-N-(3-methylsulfonylphenyl)pyridine-2-carboxamide
CID 81317410
N-(3-methylsulfonylphenyl)-2H-triazole-4-carboxamide
CID 47338227
5-chloro-N-(3-methylsulfonylphenyl)pyrazine-2-carboxamide
CID 103803477

Frequently Asked Questions

What is the IUPAC name of 5-[(5-cyano-2-pyridinyl)methyl]-3-methyl-N-(3-methylsulfonylphenyl)-1,2-thiazole-4-carboxamide?
The IUPAC name of 5-[(5-cyano-2-pyridinyl)methyl]-3-methyl-N-(3-methylsulfonylphenyl)-1,2-thiazole-4-carboxamide (CID 159092776) is 5-[(5-cyano-2-pyridinyl)methyl]-3-methyl-N-(3-methylsulfonylphenyl)-1,2-thiazole-4-carboxamide.
What is the SMILES notation for 5-[(5-cyano-2-pyridinyl)methyl]-3-methyl-N-(3-methylsulfonylphenyl)-1,2-thiazole-4-carboxamide?
The canonical SMILES for 5-[(5-cyano-2-pyridinyl)methyl]-3-methyl-N-(3-methylsulfonylphenyl)-1,2-thiazole-4-carboxamide is Cc1nsc(Cc2ccc(C#N)cn2)c1C(=O)Nc1cccc(S(C)(=O)=O)c1.
What is the InChIKey of 5-[(5-cyano-2-pyridinyl)methyl]-3-methyl-N-(3-methylsulfonylphenyl)-1,2-thiazole-4-carboxamide?
The InChIKey is KCGYASGKWGZPEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N4O3S2/c1-12-18(17(27-23-12)9-14-7-6-13(10-20)11-21-14)19(24)22-15-4-3-5-16(8-15)28(2,25)26/h3-8,11H,9H2,1-2H3,(H,22,24).
What are the key properties of 5-[(5-cyano-2-pyridinyl)methyl]-3-methyl-N-(3-methylsulfonylphenyl)-1,2-thiazole-4-carboxamide?
5-[(5-cyano-2-pyridinyl)methyl]-3-methyl-N-(3-methylsulfonylphenyl)-1,2-thiazole-4-carboxamide has a molecular weight of 412.50 g/mol, XLogP of 2.96, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-cyano-2-pyridinyl)methyl]-3-methyl-N-(3-methylsulfonylphenyl)-1,2-thiazole-4-carboxamide is sourced from PubChem (CID 159092776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).