6-[(3R)-3-(4-methylsulfanylbenzoyl)piperidin-1-yl]pyridine-2-carbonitrile

C19H19N3OS — CID 95552598

IUPAC6-[(3R)-3-(4-methylsulfanylbenzoyl)piperidin-1-yl]pyridine-2-carbonitrile
SMILESCSc1ccc(C(=O)[C@@H]2CCCN(c3cccc(C#N)n3)C2)cc1
InChIInChI=1S/C19H19N3OS/c1-24-17-9-7-14(8-10-17)19(23)15-4-3-11-22(13-15)18-6-2-5-16(12-20)21-18/h2,5-10,15H,3-4,11,13H2,1H3/t15-/m1/s1
InChIKeyVADAMVJXORUWPJ-OAHLLOKOSA-N
MW337.45 g/mol
LogP3.77
Rot. Bonds4

About 6-[(3R)-3-(4-methylsulfanylbenzoyl)piperidin-1-yl]pyridine-2-carbonitrile

6-[(3R)-3-(4-methylsulfanylbenzoyl)piperidin-1-yl]pyridine-2-carbonitrile (PubChem CID 95552598) has the molecular formula C19H19N3OS and a molecular weight of 337.45 g/mol. Its IUPAC name is 6-[(3R)-3-(4-methylsulfanylbenzoyl)piperidin-1-yl]pyridine-2-carbonitrile.

Molecular Properties

Compound Name6-[(3R)-3-(4-methylsulfanylbenzoyl)piperidin-1-yl]pyridine-2-carbonitrile
PubChem CID95552598
Molecular FormulaC19H19N3OS
Molecular Weight337.45 g/mol
Exact Mass337.12
IUPAC Name6-[(3R)-3-(4-methylsulfanylbenzoyl)piperidin-1-yl]pyridine-2-carbonitrile
SMILESCSc1ccc(C(=O)[C@@H]2CCCN(c3cccc(C#N)n3)C2)cc1
InChIInChI=1S/C19H19N3OS/c1-24-17-9-7-14(8-10-17)19(23)15-4-3-11-22(13-15)18-6-2-5-16(12-20)21-18/h2,5-10,15H,3-4,11,13H2,1H3/t15-/m1/s1
InChIKeyVADAMVJXORUWPJ-OAHLLOKOSA-N
XLogP3.77
TPSA56.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.45
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-(6-cyano-2-pyridinyl)piperidin-3-yl]-N-methylcyclopropanecarboxamide
CID 166605930
6-[4-(2,4,6-trifluorobenzoyl)piperidin-1-yl]pyridine-2-carbonitrile
CID 133304422
N-[1-(6-cyano-2-pyridinyl)piperidin-4-yl]cyclobutanecarboxamide
CID 163357560
6-(4-acetyl-1,4-diazepan-1-yl)pyridine-2-carbonitrile
CID 64594721
6-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)pyridine-2-carbonitrile
CID 81198880
methyl (3S,4R)-1-(6-cyano-2-pyridinyl)-3-methylpiperidine-4-carboxylate
CID 125138637
[1-(1,3-benzothiazol-2-ylmethyl)piperidin-3-yl]-(4-methylsulfanylphenyl)methanone
CID 45217605
6-(3,4-dimethylpiperazin-1-yl)pyridine-2-carbonitrile
CID 64595716
6-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)pyridine-2-carbonitrile
CID 78995478
6-(2-methylpiperidin-1-yl)pyridine-2-carbonitrile
CID 64589835
6-[4-[4-(pyrrolidine-1-carbonyl)phenoxy]piperidin-1-yl]pyridine-2-carbonitrile
CID 72855974
1-(6-hydrazinyl-2-pyridinyl)piperidine-3-carboxamide
CID 80918435

Frequently Asked Questions

What is the IUPAC name of 6-[(3R)-3-(4-methylsulfanylbenzoyl)piperidin-1-yl]pyridine-2-carbonitrile?
The IUPAC name of 6-[(3R)-3-(4-methylsulfanylbenzoyl)piperidin-1-yl]pyridine-2-carbonitrile (CID 95552598) is 6-[(3R)-3-(4-methylsulfanylbenzoyl)piperidin-1-yl]pyridine-2-carbonitrile.
What is the SMILES notation for 6-[(3R)-3-(4-methylsulfanylbenzoyl)piperidin-1-yl]pyridine-2-carbonitrile?
The canonical SMILES for 6-[(3R)-3-(4-methylsulfanylbenzoyl)piperidin-1-yl]pyridine-2-carbonitrile is CSc1ccc(C(=O)[C@@H]2CCCN(c3cccc(C#N)n3)C2)cc1.
What is the InChIKey of 6-[(3R)-3-(4-methylsulfanylbenzoyl)piperidin-1-yl]pyridine-2-carbonitrile?
The InChIKey is VADAMVJXORUWPJ-OAHLLOKOSA-N. The full InChI is InChI=1S/C19H19N3OS/c1-24-17-9-7-14(8-10-17)19(23)15-4-3-11-22(13-15)18-6-2-5-16(12-20)21-18/h2,5-10,15H,3-4,11,13H2,1H3/t15-/m1/s1.
What are the key properties of 6-[(3R)-3-(4-methylsulfanylbenzoyl)piperidin-1-yl]pyridine-2-carbonitrile?
6-[(3R)-3-(4-methylsulfanylbenzoyl)piperidin-1-yl]pyridine-2-carbonitrile has a molecular weight of 337.45 g/mol, XLogP of 3.77, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3R)-3-(4-methylsulfanylbenzoyl)piperidin-1-yl]pyridine-2-carbonitrile is sourced from PubChem (CID 95552598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).