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

C16H16N4O2S — CID 2862269

IUPAC2-[(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)C1c1cccnc1
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)
InChIKeyYNFMRFXCNXZIPM-UHFFFAOYSA-N
MW328.40 g/mol
LogP1.59
Rot. Bonds5

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

2-[(5-acetyl-3-cyano-6-methyl-4-pyridin-3-yl-1,4-dihydropyridin-2-yl)sulfanyl]acetamide (PubChem CID 2862269) has the molecular formula C16H16N4O2S and a molecular weight of 328.40 g/mol. Its IUPAC name is 2-[(5-acetyl-3-cyano-6-methyl-4-pyridin-3-yl-1,4-dihydropyridin-2-yl)sulfanyl]acetamide.

Molecular Properties

Compound Name2-[(5-acetyl-3-cyano-6-methyl-4-pyridin-3-yl-1,4-dihydropyridin-2-yl)sulfanyl]acetamide
PubChem CID2862269
Molecular FormulaC16H16N4O2S
Molecular Weight328.40 g/mol
Exact Mass328.10
IUPAC Name2-[(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)C1c1cccnc1
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)
InChIKeyYNFMRFXCNXZIPM-UHFFFAOYSA-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

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Related Compounds

2,7,7-Trimethyl-5-oxo-4-(pyridin-3-yl)-1,4,5,6,7,8-hexahydroquinoline-3-carbonitrile
CID 2766175
5-cyano-2-methyl-6-methylsulfanyl-N-phenyl-4-pyridin-4-yl-1,4-dihydropyridine-3-carboxamide
CID 2881454
5-Acetyl-2-amino-6-methyl-4-(3-pyridinyl)-4H-pyran-3-carbonitrile
CID 2831029
1-[(2-cyano-3-pyridinyl)methylsulfanyl]-7-fluoro-3-oxo-2H-isoquinoline-4-carbonitrile
CID 57392786
1-[(2-cyano-3-pyridinyl)methylsulfanyl]-3-oxo-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile
CID 57396258
5-cyano-2-methyl-6-{[2-oxo-2-(propan-2-ylamino)ethyl]sulfanyl}-N-phenyl-1,4-dihydro-4,4'-bipyridine-3-carboxamide
CID 658741
3-(Anilinocarbonyl)-5-cyano-6-{[2-(cyclopropylamino)-2-oxoethyl]sulfanyl}-2-methyl-1,4-dihydro-4,4'-bipyridine
CID 660138
Prop-2-enyl 5-cyano-6-[2-(ethoxycarbonylamino)-2-oxoethyl]sulfanyl-2-methyl-4-pyridin-3-yl-1,4-dihydropyridine-3-carboxylate
CID 660278
6-(2-anilino-2-oxoethyl)sulfanyl-5-cyano-2-methyl-N-phenyl-4-pyridin-4-yl-1,4-dihydropyridine-3-carboxamide
CID 2835622
5'-Acetyl-6'-methyl-2'-{[(phenylthio)methyl]thio}-1',4'-dihydro-3,4'-bipyridine-3'-carbonitrile
CID 2862270
6-Carbamoylmethylsulfanyl-5-cyano-2-methyl-1,4-dihydro-[4,4']bipyridinyl-3-carboxylic acid (4-chloro-phenyl)-amide
CID 3142412
2-Amino-1-(dimethylamino)-5-oxo-4-(3-pyridinyl)-1,4,5,6,7,8-hexahydro-3-quinolinecarbonitrile
CID 3848139

Frequently Asked Questions

What is the IUPAC name of 2-[(5-acetyl-3-cyano-6-methyl-4-pyridin-3-yl-1,4-dihydropyridin-2-yl)sulfanyl]acetamide?
The IUPAC name of 2-[(5-acetyl-3-cyano-6-methyl-4-pyridin-3-yl-1,4-dihydropyridin-2-yl)sulfanyl]acetamide (CID 2862269) is 2-[(5-acetyl-3-cyano-6-methyl-4-pyridin-3-yl-1,4-dihydropyridin-2-yl)sulfanyl]acetamide.
What is the SMILES notation for 2-[(5-acetyl-3-cyano-6-methyl-4-pyridin-3-yl-1,4-dihydropyridin-2-yl)sulfanyl]acetamide?
The canonical SMILES for 2-[(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)C1c1cccnc1.
What is the InChIKey of 2-[(5-acetyl-3-cyano-6-methyl-4-pyridin-3-yl-1,4-dihydropyridin-2-yl)sulfanyl]acetamide?
The InChIKey is YNFMRFXCNXZIPM-UHFFFAOYSA-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).
What are the key properties of 2-[(5-acetyl-3-cyano-6-methyl-4-pyridin-3-yl-1,4-dihydropyridin-2-yl)sulfanyl]acetamide?
2-[(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-[(5-acetyl-3-cyano-6-methyl-4-pyridin-3-yl-1,4-dihydropyridin-2-yl)sulfanyl]acetamide is sourced from PubChem (CID 2862269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).