5-acetyl-6-methyl-2-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]sulfanylpyridine-3-carbonitrile

C17H21N3O2S — CID 18171706

IUPAC5-acetyl-6-methyl-2-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]sulfanylpyridine-3-carbonitrile
SMILESCC(=O)c1cc(C#N)c(SCC(=O)N2CCCCC2C)nc1C
InChIInChI=1S/C17H21N3O2S/c1-11-6-4-5-7-20(11)16(22)10-23-17-14(9-18)8-15(13(3)21)12(2)19-17/h8,11H,4-7,10H2,1-3H3
InChIKeyOXCVXJPFZWKTTE-UHFFFAOYSA-N
MW331.44 g/mol
LogP2.96
Rot. Bonds4

About 5-acetyl-6-methyl-2-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]sulfanylpyridine-3-carbonitrile

5-acetyl-6-methyl-2-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]sulfanylpyridine-3-carbonitrile (PubChem CID 18171706) has the molecular formula C17H21N3O2S and a molecular weight of 331.44 g/mol. Its IUPAC name is 5-acetyl-6-methyl-2-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]sulfanylpyridine-3-carbonitrile.

Molecular Properties

Compound Name5-acetyl-6-methyl-2-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]sulfanylpyridine-3-carbonitrile
PubChem CID18171706
Molecular FormulaC17H21N3O2S
Molecular Weight331.44 g/mol
Exact Mass331.14
IUPAC Name5-acetyl-6-methyl-2-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]sulfanylpyridine-3-carbonitrile
SMILESCC(=O)c1cc(C#N)c(SCC(=O)N2CCCCC2C)nc1C
InChIInChI=1S/C17H21N3O2S/c1-11-6-4-5-7-20(11)16(22)10-23-17-14(9-18)8-15(13(3)21)12(2)19-17/h8,11H,4-7,10H2,1-3H3
InChIKeyOXCVXJPFZWKTTE-UHFFFAOYSA-N
XLogP2.96
TPSA74.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.44
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-acetyl-2-[[(1R)-2,2-dichlorocyclopropyl]methylsulfanyl]-6-methylpyridine-3-carbonitrile
CID 51545387
5-acetyl-2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-6-methylpyridine-3-carbonitrile
CID 18171801
5-acetyl-2-[2-(5-cyano-2-methyl-6-methylsulfanyl-3-pyridinyl)-2-oxoethyl]sulfanyl-6-methylpyridine-3-carbonitrile
CID 2325784
4-methyl-2-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile
CID 40952786
tert-butyl 2-[(5-acetyl-3-cyano-6-methyl-2-pyridinyl)sulfanyl]acetate
CID 728682
2-[(5-acetyl-3-cyano-6-methyl-2-pyridinyl)sulfanyl]-N-(2-methylbutan-2-yl)acetamide
CID 18201845
2-(3-ethyl-7-methylquinolin-2-yl)sulfanyl-1-[(2R)-2-methylpiperidin-1-yl]ethanone
CID 857940
2-[(5-acetyl-3-cyano-6-methyl-2-pyridinyl)sulfanyl]-N-(cyclopenten-1-yl)-N-ethylacetamide
CID 18193612
2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]-1-[(2R)-2-methylpiperidin-1-yl]ethanone
CID 2087301
5-acetyl-2-[1-(4-chlorobenzoyl)-2-oxoazepan-3-yl]sulfanyl-6-methylpyridine-3-carbonitrile
CID 24597690
4-[[2-[(5-acetyl-3-cyano-6-methyl-2-pyridinyl)sulfanyl]acetyl]amino]benzamide
CID 2216906
2-[(5-acetyl-3-cyano-6-methyl-2-pyridinyl)sulfanyl]-N-(3,5-dimethoxyphenyl)acetamide
CID 18171823

Frequently Asked Questions

What is the IUPAC name of 5-acetyl-6-methyl-2-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]sulfanylpyridine-3-carbonitrile?
The IUPAC name of 5-acetyl-6-methyl-2-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]sulfanylpyridine-3-carbonitrile (CID 18171706) is 5-acetyl-6-methyl-2-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]sulfanylpyridine-3-carbonitrile.
What is the SMILES notation for 5-acetyl-6-methyl-2-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]sulfanylpyridine-3-carbonitrile?
The canonical SMILES for 5-acetyl-6-methyl-2-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]sulfanylpyridine-3-carbonitrile is CC(=O)c1cc(C#N)c(SCC(=O)N2CCCCC2C)nc1C.
What is the InChIKey of 5-acetyl-6-methyl-2-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]sulfanylpyridine-3-carbonitrile?
The InChIKey is OXCVXJPFZWKTTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O2S/c1-11-6-4-5-7-20(11)16(22)10-23-17-14(9-18)8-15(13(3)21)12(2)19-17/h8,11H,4-7,10H2,1-3H3.
What are the key properties of 5-acetyl-6-methyl-2-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]sulfanylpyridine-3-carbonitrile?
5-acetyl-6-methyl-2-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]sulfanylpyridine-3-carbonitrile has a molecular weight of 331.44 g/mol, XLogP of 2.96, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-6-methyl-2-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]sulfanylpyridine-3-carbonitrile is sourced from PubChem (CID 18171706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).