2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile

C17H21N3OS — CID 752158

IUPAC2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILESN#Cc1cc2c(nc1SCC(=O)N1CCCCC1)CCCC2
InChIInChI=1S/C17H21N3OS/c18-11-14-10-13-6-2-3-7-15(13)19-17(14)22-12-16(21)20-8-4-1-5-9-20/h10H,1-9,12H2
InChIKeyNPOPXYSUJPIWGH-UHFFFAOYSA-N
MW315.44 g/mol
LogP2.94
Rot. Bonds3

About 2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile

2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile (PubChem CID 752158) has the molecular formula C17H21N3OS and a molecular weight of 315.44 g/mol. Its IUPAC name is 2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile.

Molecular Properties

Compound Name2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile
PubChem CID752158
Molecular FormulaC17H21N3OS
Molecular Weight315.44 g/mol
Exact Mass315.14
IUPAC Name2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILESN#Cc1cc2c(nc1SCC(=O)N1CCCCC1)CCCC2
InChIInChI=1S/C17H21N3OS/c18-11-14-10-13-6-2-3-7-15(13)19-17(14)22-12-16(21)20-8-4-1-5-9-20/h10H,1-9,12H2
InChIKeyNPOPXYSUJPIWGH-UHFFFAOYSA-N
XLogP2.94
TPSA56.99 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.44
LogP ≤ 52.94
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-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
The IUPAC name of 2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile (CID 752158) is 2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile.
What is the SMILES notation for 2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
The canonical SMILES for 2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile is N#Cc1cc2c(nc1SCC(=O)N1CCCCC1)CCCC2.
What is the InChIKey of 2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
The InChIKey is NPOPXYSUJPIWGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3OS/c18-11-14-10-13-6-2-3-7-15(13)19-17(14)22-12-16(21)20-8-4-1-5-9-20/h10H,1-9,12H2.
What are the key properties of 2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile has a molecular weight of 315.44 g/mol, XLogP of 2.94, 3 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-5,6,7,8-tetrahydroquinoline-3-carbonitrile is sourced from PubChem (CID 752158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).