5-cyano-4-(4-methoxyphenyl)-2-methyl-6-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-N-phenylpyridine-3-carboxamide

C26H21N5O3S2 — CID 45032127

IUPAC5-cyano-4-(4-methoxyphenyl)-2-methyl-6-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-N-phenylpyridine-3-carboxamide
SMILESCOc1ccc(-c2c(C#N)c(SCC(=O)Nc3nccs3)nc(C)c2C(=O)Nc2ccccc2)cc1
InChIInChI=1S/C26H21N5O3S2/c1-16-22(24(33)30-18-6-4-3-5-7-18)23(17-8-10-19(34-2)11-9-17)20(14-27)25(29-16)36-15-21(32)31-26-28-12-13-35-26/h3-13H,15H2,1-2H3,(H,30,33)(H,28,31,32)
InChIKeyURSHWDCZGCOZOW-UHFFFAOYSA-N
MW515.62 g/mol
LogP5.38
Rot. Bonds8

About 5-cyano-4-(4-methoxyphenyl)-2-methyl-6-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-N-phenylpyridine-3-carboxamide

5-cyano-4-(4-methoxyphenyl)-2-methyl-6-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-N-phenylpyridine-3-carboxamide (PubChem CID 45032127) has the molecular formula C26H21N5O3S2 and a molecular weight of 515.62 g/mol. Its IUPAC name is 5-cyano-4-(4-methoxyphenyl)-2-methyl-6-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-N-phenylpyridine-3-carboxamide.

Molecular Properties

Compound Name5-cyano-4-(4-methoxyphenyl)-2-methyl-6-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-N-phenylpyridine-3-carboxamide
PubChem CID45032127
Molecular FormulaC26H21N5O3S2
Molecular Weight515.62 g/mol
Exact Mass515.11
IUPAC Name5-cyano-4-(4-methoxyphenyl)-2-methyl-6-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-N-phenylpyridine-3-carboxamide
SMILESCOc1ccc(-c2c(C#N)c(SCC(=O)Nc3nccs3)nc(C)c2C(=O)Nc2ccccc2)cc1
InChIInChI=1S/C26H21N5O3S2/c1-16-22(24(33)30-18-6-4-3-5-7-18)23(17-8-10-19(34-2)11-9-17)20(14-27)25(29-16)36-15-21(32)31-26-28-12-13-35-26/h3-13H,15H2,1-2H3,(H,30,33)(H,28,31,32)
InChIKeyURSHWDCZGCOZOW-UHFFFAOYSA-N
XLogP5.38
TPSA117.00 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.62
LogP ≤ 55.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

6-(2-anilino-2-oxoethyl)sulfanyl-5-cyano-4-(4-ethoxyphenyl)-2-methyl-N-phenylpyridine-3-carboxamide
CID 45032130
5-cyano-4-(4-ethoxyphenyl)-2-methyl-6-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-N-phenylpyridine-3-carboxamide
CID 45032134
5-cyano-4-(4-methoxyphenyl)-2-methyl-6-[2-oxo-2-(2-oxochromen-3-yl)ethyl]sulfanyl-N-phenylpyridine-3-carboxamide
CID 1050499
2-[[2-(4-methoxyphenyl)-5-phenyl-1H-imidazol-4-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide
CID 20851998
2-[[6-amino-3,5-dicyano-4-(3,4-dimethoxyphenyl)-2-pyridinyl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide
CID 3142260
5-acetyl-4-(4-methoxyphenyl)-6-methyl-2-(2-oxopropylsulfanyl)pyridine-3-carbonitrile
CID 10831981
2-[(3-cyano-4,5,6-trimethyl-2-pyridinyl)sulfanyl]-N-phenylacetamide
CID 707628
2-[[2-[(3-cyano-4,5,6-trimethyl-2-pyridinyl)sulfanyl]acetyl]amino]-N-phenylbenzamide
CID 24597687
2-[[3-cyano-6-[4-[3-[[2-[(3-cyano-4,6-diphenyl-2-pyridinyl)sulfanyl]acetyl]amino]phenyl]phenyl]-4-phenyl-2-pyridinyl]sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 123804859
2-[[3-cyano-4-(4-methoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)acetamide
CID 3134129
2-[[5-acetyl-4-(4-chlorophenyl)-3-cyano-6-methyl-2-pyridinyl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 10983220
2-[[3-cyano-6-(4-methoxyphenyl)-4-phenyl-2-pyridinyl]sulfanyl]-N-(3,5-dimethylphenyl)acetamide
CID 3127725

Frequently Asked Questions

What is the IUPAC name of 5-cyano-4-(4-methoxyphenyl)-2-methyl-6-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-N-phenylpyridine-3-carboxamide?
The IUPAC name of 5-cyano-4-(4-methoxyphenyl)-2-methyl-6-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-N-phenylpyridine-3-carboxamide (CID 45032127) is 5-cyano-4-(4-methoxyphenyl)-2-methyl-6-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-N-phenylpyridine-3-carboxamide.
What is the SMILES notation for 5-cyano-4-(4-methoxyphenyl)-2-methyl-6-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-N-phenylpyridine-3-carboxamide?
The canonical SMILES for 5-cyano-4-(4-methoxyphenyl)-2-methyl-6-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-N-phenylpyridine-3-carboxamide is COc1ccc(-c2c(C#N)c(SCC(=O)Nc3nccs3)nc(C)c2C(=O)Nc2ccccc2)cc1.
What is the InChIKey of 5-cyano-4-(4-methoxyphenyl)-2-methyl-6-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-N-phenylpyridine-3-carboxamide?
The InChIKey is URSHWDCZGCOZOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N5O3S2/c1-16-22(24(33)30-18-6-4-3-5-7-18)23(17-8-10-19(34-2)11-9-17)20(14-27)25(29-16)36-15-21(32)31-26-28-12-13-35-26/h3-13H,15H2,1-2H3,(H,30,33)(H,28,31,32).
What are the key properties of 5-cyano-4-(4-methoxyphenyl)-2-methyl-6-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-N-phenylpyridine-3-carboxamide?
5-cyano-4-(4-methoxyphenyl)-2-methyl-6-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-N-phenylpyridine-3-carboxamide has a molecular weight of 515.62 g/mol, XLogP of 5.38, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyano-4-(4-methoxyphenyl)-2-methyl-6-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-N-phenylpyridine-3-carboxamide is sourced from PubChem (CID 45032127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).