2-[[(4S)-5-acetyl-3-cyano-6-methyl-4-pyridin-3-yl-1,4-dihydropyridin-2-yl]sulfanyl]acetamide

C16H16N4O2S — CID 868181

IUPAC2-[[(4S)-5-acetyl-3-cyano-6-methyl-4-pyridin-3-yl-1,4-dihydropyridin-2-yl]sulfanyl]acetamide
SMILESCC(=O)C1=C(C)NC(SCC(N)=O)=C(C#N)[C@H]1c1cccnc1
InChIInChI=1S/C16H16N4O2S/c1-9-14(10(2)21)15(11-4-3-5-19-7-11)12(6-17)16(20-9)23-8-13(18)22/h3-5,7,15,20H,8H2,1-2H3,(H2,18,22)/t15-/m1/s1
InChIKeyYNFMRFXCNXZIPM-OAHLLOKOSA-N
MW328.40 g/mol
LogP1.59
Rot. Bonds5

About 2-[[(4S)-5-acetyl-3-cyano-6-methyl-4-pyridin-3-yl-1,4-dihydropyridin-2-yl]sulfanyl]acetamide

2-[[(4S)-5-acetyl-3-cyano-6-methyl-4-pyridin-3-yl-1,4-dihydropyridin-2-yl]sulfanyl]acetamide (PubChem CID 868181) has the molecular formula C16H16N4O2S and a molecular weight of 328.40 g/mol. Its IUPAC name is 2-[[(4S)-5-acetyl-3-cyano-6-methyl-4-pyridin-3-yl-1,4-dihydropyridin-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound Name2-[[(4S)-5-acetyl-3-cyano-6-methyl-4-pyridin-3-yl-1,4-dihydropyridin-2-yl]sulfanyl]acetamide
PubChem CID868181
Molecular FormulaC16H16N4O2S
Molecular Weight328.40 g/mol
Exact Mass328.10
IUPAC Name2-[[(4S)-5-acetyl-3-cyano-6-methyl-4-pyridin-3-yl-1,4-dihydropyridin-2-yl]sulfanyl]acetamide
SMILESCC(=O)C1=C(C)NC(SCC(N)=O)=C(C#N)[C@H]1c1cccnc1
InChIInChI=1S/C16H16N4O2S/c1-9-14(10(2)21)15(11-4-3-5-19-7-11)12(6-17)16(20-9)23-8-13(18)22/h3-5,7,15,20H,8H2,1-2H3,(H2,18,22)/t15-/m1/s1
InChIKeyYNFMRFXCNXZIPM-OAHLLOKOSA-N
XLogP1.59
TPSA108.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.40
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[[(4S)-5-acetyl-3-cyano-6-methyl-4-pyridin-3-yl-1,4-dihydropyridin-2-yl]sulfanyl]acetamide with MolForge

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Related Compounds

5-acetyl-2-[2-(3,4-dimethylphenyl)-2-oxoethyl]sulfanyl-6-methyl-4-pyridin-3-yl-1,4-dihydropyridine-3-carbonitrile
CID 2862266
2-[(5-acetyl-3-cyano-6-methyl-4-pyridin-3-yl-1,4-dihydropyridin-2-yl)sulfanyl]-N-(1-adamantyl)acetamide
CID 11835951
methyl 6-(2-amino-2-oxoethyl)sulfanyl-5-cyano-2-methyl-4-pyridin-4-yl-1,4-dihydropyridine-3-carboxylate
CID 15256421
2-[[5-acetyl-3-cyano-6-methyl-4-(5-methylfuran-2-yl)-1,4-dihydropyridin-2-yl]sulfanyl]acetamide
CID 5040965
prop-2-enyl 6-(2-amino-2-oxoethyl)sulfanyl-5-cyano-2-methyl-4-phenyl-1,4-dihydropyridine-3-carboxylate
CID 3160938
(4S)-5-acetyl-2-[2-(4-iodophenyl)-2-oxoethyl]sulfanyl-6-methyl-4-phenyl-1,4-dihydropyridine-3-carbonitrile
CID 1357837
5-cyano-6-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]sulfanyl-2-methyl-N-(2-methylphenyl)-4-pyridin-3-yl-1,4-dihydropyridine-3-carboxamide
CID 23855967
(4R)-5-acetyl-2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-6-methyl-4-(3-methylphenyl)-1,4-dihydropyridine-3-carbonitrile
CID 1357924
5-acetyl-2-ethylsulfanyl-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carbonitrile
CID 12026208
(4R)-5-acetyl-2-[2-(2,5-dichlorophenyl)-2-oxoethyl]sulfanyl-6-methyl-4-phenyl-1,4-dihydropyridine-3-carbonitrile
CID 1357829
ethyl (4S)-6-(2-amino-2-oxoethyl)sulfanyl-5-cyano-2-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate
CID 29178985
(4R)-5-acetyl-4-(4-chlorophenyl)-2-ethylsulfanyl-6-methyl-1,4-dihydropyridine-3-carbonitrile
CID 717116

Frequently Asked Questions

What is the IUPAC name of 2-[[(4S)-5-acetyl-3-cyano-6-methyl-4-pyridin-3-yl-1,4-dihydropyridin-2-yl]sulfanyl]acetamide?
The IUPAC name of 2-[[(4S)-5-acetyl-3-cyano-6-methyl-4-pyridin-3-yl-1,4-dihydropyridin-2-yl]sulfanyl]acetamide (CID 868181) is 2-[[(4S)-5-acetyl-3-cyano-6-methyl-4-pyridin-3-yl-1,4-dihydropyridin-2-yl]sulfanyl]acetamide.
What is the SMILES notation for 2-[[(4S)-5-acetyl-3-cyano-6-methyl-4-pyridin-3-yl-1,4-dihydropyridin-2-yl]sulfanyl]acetamide?
The canonical SMILES for 2-[[(4S)-5-acetyl-3-cyano-6-methyl-4-pyridin-3-yl-1,4-dihydropyridin-2-yl]sulfanyl]acetamide is CC(=O)C1=C(C)NC(SCC(N)=O)=C(C#N)[C@H]1c1cccnc1.
What is the InChIKey of 2-[[(4S)-5-acetyl-3-cyano-6-methyl-4-pyridin-3-yl-1,4-dihydropyridin-2-yl]sulfanyl]acetamide?
The InChIKey is YNFMRFXCNXZIPM-OAHLLOKOSA-N. The full InChI is InChI=1S/C16H16N4O2S/c1-9-14(10(2)21)15(11-4-3-5-19-7-11)12(6-17)16(20-9)23-8-13(18)22/h3-5,7,15,20H,8H2,1-2H3,(H2,18,22)/t15-/m1/s1.
What are the key properties of 2-[[(4S)-5-acetyl-3-cyano-6-methyl-4-pyridin-3-yl-1,4-dihydropyridin-2-yl]sulfanyl]acetamide?
2-[[(4S)-5-acetyl-3-cyano-6-methyl-4-pyridin-3-yl-1,4-dihydropyridin-2-yl]sulfanyl]acetamide has a molecular weight of 328.40 g/mol, XLogP of 1.59, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(4S)-5-acetyl-3-cyano-6-methyl-4-pyridin-3-yl-1,4-dihydropyridin-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 868181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).