2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-4,6-diphenylpyridine-3-carbonitrile

C25H23N3OS — CID 1038666

IUPAC2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-4,6-diphenylpyridine-3-carbonitrile
SMILESN#Cc1c(-c2ccccc2)cc(-c2ccccc2)nc1SCC(=O)N1CCCCC1
InChIInChI=1S/C25H23N3OS/c26-17-22-21(19-10-4-1-5-11-19)16-23(20-12-6-2-7-13-20)27-25(22)30-18-24(29)28-14-8-3-9-15-28/h1-2,4-7,10-13,16H,3,8-9,14-15,18H2
InChIKeyKBGNHURVEQISAM-UHFFFAOYSA-N
MW413.55 g/mol
LogP5.39
Rot. Bonds5

About 2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-4,6-diphenylpyridine-3-carbonitrile

2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-4,6-diphenylpyridine-3-carbonitrile (PubChem CID 1038666) has the molecular formula C25H23N3OS and a molecular weight of 413.55 g/mol. Its IUPAC name is 2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-4,6-diphenylpyridine-3-carbonitrile.

Molecular Properties

Compound Name2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-4,6-diphenylpyridine-3-carbonitrile
PubChem CID1038666
Molecular FormulaC25H23N3OS
Molecular Weight413.55 g/mol
Exact Mass413.16
IUPAC Name2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-4,6-diphenylpyridine-3-carbonitrile
SMILESN#Cc1c(-c2ccccc2)cc(-c2ccccc2)nc1SCC(=O)N1CCCCC1
InChIInChI=1S/C25H23N3OS/c26-17-22-21(19-10-4-1-5-11-19)16-23(20-12-6-2-7-13-20)27-25(22)30-18-24(29)28-14-8-3-9-15-28/h1-2,4-7,10-13,16H,3,8-9,14-15,18H2
InChIKeyKBGNHURVEQISAM-UHFFFAOYSA-N
XLogP5.39
TPSA56.99 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.55
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-4,6-diphenylpyridine-3-carbonitrile?
The IUPAC name of 2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-4,6-diphenylpyridine-3-carbonitrile (CID 1038666) is 2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-4,6-diphenylpyridine-3-carbonitrile.
What is the SMILES notation for 2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-4,6-diphenylpyridine-3-carbonitrile?
The canonical SMILES for 2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-4,6-diphenylpyridine-3-carbonitrile is N#Cc1c(-c2ccccc2)cc(-c2ccccc2)nc1SCC(=O)N1CCCCC1.
What is the InChIKey of 2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-4,6-diphenylpyridine-3-carbonitrile?
The InChIKey is KBGNHURVEQISAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3OS/c26-17-22-21(19-10-4-1-5-11-19)16-23(20-12-6-2-7-13-20)27-25(22)30-18-24(29)28-14-8-3-9-15-28/h1-2,4-7,10-13,16H,3,8-9,14-15,18H2.
What are the key properties of 2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-4,6-diphenylpyridine-3-carbonitrile?
2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-4,6-diphenylpyridine-3-carbonitrile has a molecular weight of 413.55 g/mol, XLogP of 5.39, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-4,6-diphenylpyridine-3-carbonitrile is sourced from PubChem (CID 1038666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).