2-[[(4S)-5-cyano-4-(2-methylphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-cyclohexylacetamide

C21H25N3O2S — CID 1311015

IUPAC2-[[(4S)-5-cyano-4-(2-methylphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-cyclohexylacetamide
SMILESCc1ccccc1[C@@H]1CC(=O)NC(SCC(=O)NC2CCCCC2)=C1C#N
InChIInChI=1S/C21H25N3O2S/c1-14-7-5-6-10-16(14)17-11-19(25)24-21(18(17)12-22)27-13-20(26)23-15-8-3-2-4-9-15/h5-7,10,15,17H,2-4,8-9,11,13H2,1H3,(H,23,26)(H,24,25)/t17-/m0/s1
InChIKeyXMKFKLMPKQWQAF-KRWDZBQOSA-N
MW383.52 g/mol
LogP3.52
Rot. Bonds5

About 2-[[(4S)-5-cyano-4-(2-methylphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-cyclohexylacetamide

2-[[(4S)-5-cyano-4-(2-methylphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-cyclohexylacetamide (PubChem CID 1311015) has the molecular formula C21H25N3O2S and a molecular weight of 383.52 g/mol. Its IUPAC name is 2-[[(4S)-5-cyano-4-(2-methylphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-cyclohexylacetamide.

Molecular Properties

Compound Name2-[[(4S)-5-cyano-4-(2-methylphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-cyclohexylacetamide
PubChem CID1311015
Molecular FormulaC21H25N3O2S
Molecular Weight383.52 g/mol
Exact Mass383.17
IUPAC Name2-[[(4S)-5-cyano-4-(2-methylphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-cyclohexylacetamide
SMILESCc1ccccc1[C@@H]1CC(=O)NC(SCC(=O)NC2CCCCC2)=C1C#N
InChIInChI=1S/C21H25N3O2S/c1-14-7-5-6-10-16(14)17-11-19(25)24-21(18(17)12-22)27-13-20(26)23-15-8-3-2-4-9-15/h5-7,10,15,17H,2-4,8-9,11,13H2,1H3,(H,23,26)(H,24,25)/t17-/m0/s1
InChIKeyXMKFKLMPKQWQAF-KRWDZBQOSA-N
XLogP3.52
TPSA81.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.52
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[[(4S)-5-cyano-4-(2-methylphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-cyclohexylacetamide with MolForge

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Related Compounds

2-[[(4R)-5-cyano-4-(4-methylphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-cyclohexylacetamide
CID 2192328
2-[[(4R)-5-cyano-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-cyclohexylacetamide
CID 1314856
N-(3-chloro-2-methylphenyl)-2-[[(4R)-5-cyano-4-(2-methylphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide
CID 1315413
2-[[(4R)-5-cyano-4-(2,3-dimethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-(2-methylphenyl)acetamide
CID 1050739
methyl 2-[[5-cyano-4-(2-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate
CID 5095531
ethyl 5-cyano-6-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-4-(2-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
CID 2941239
N-(4-acetamidophenyl)-2-[[5-cyano-4-(2-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide
CID 3152591
N-(4-acetamidophenyl)-2-[[(4S)-5-cyano-4-(2-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide
CID 1080564
(4S)-4-(2-methylphenyl)-6-(naphthalen-1-ylmethylsulfanyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carbonitrile
CID 1121467
2-[[(4R)-5-cyano-4-(2-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-(3-methylphenyl)acetamide
CID 2365611
N-(3-chloro-4-methylphenyl)-2-[[5-cyano-4-(2-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide
CID 3825255
N-benzyl-2-[[5-cyano-4-(4-methylphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide
CID 2940870

Frequently Asked Questions

What is the IUPAC name of 2-[[(4S)-5-cyano-4-(2-methylphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-cyclohexylacetamide?
The IUPAC name of 2-[[(4S)-5-cyano-4-(2-methylphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-cyclohexylacetamide (CID 1311015) is 2-[[(4S)-5-cyano-4-(2-methylphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-cyclohexylacetamide.
What is the SMILES notation for 2-[[(4S)-5-cyano-4-(2-methylphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-cyclohexylacetamide?
The canonical SMILES for 2-[[(4S)-5-cyano-4-(2-methylphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-cyclohexylacetamide is Cc1ccccc1[C@@H]1CC(=O)NC(SCC(=O)NC2CCCCC2)=C1C#N.
What is the InChIKey of 2-[[(4S)-5-cyano-4-(2-methylphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-cyclohexylacetamide?
The InChIKey is XMKFKLMPKQWQAF-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H25N3O2S/c1-14-7-5-6-10-16(14)17-11-19(25)24-21(18(17)12-22)27-13-20(26)23-15-8-3-2-4-9-15/h5-7,10,15,17H,2-4,8-9,11,13H2,1H3,(H,23,26)(H,24,25)/t17-/m0/s1.
What are the key properties of 2-[[(4S)-5-cyano-4-(2-methylphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-cyclohexylacetamide?
2-[[(4S)-5-cyano-4-(2-methylphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-cyclohexylacetamide has a molecular weight of 383.52 g/mol, XLogP of 3.52, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(4S)-5-cyano-4-(2-methylphenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-cyclohexylacetamide is sourced from PubChem (CID 1311015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).