2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonitrile

C18H23N3OS — CID 710311

IUPAC2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonitrile
SMILESN#Cc1cc2c(nc1SCC(=O)N1CCCCC1)CCCCC2
InChIInChI=1S/C18H23N3OS/c19-12-15-11-14-7-3-1-4-8-16(14)20-18(15)23-13-17(22)21-9-5-2-6-10-21/h11H,1-10,13H2
InChIKeyWIJJHUDTUWYRDT-UHFFFAOYSA-N
MW329.47 g/mol
LogP3.33
Rot. Bonds3

About 2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonitrile

2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonitrile (PubChem CID 710311) has the molecular formula C18H23N3OS and a molecular weight of 329.47 g/mol. Its IUPAC name is 2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonitrile
PubChem CID710311
Molecular FormulaC18H23N3OS
Molecular Weight329.47 g/mol
Exact Mass329.16
IUPAC Name2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonitrile
SMILESN#Cc1cc2c(nc1SCC(=O)N1CCCCC1)CCCCC2
InChIInChI=1S/C18H23N3OS/c19-12-15-11-14-7-3-1-4-8-16(14)20-18(15)23-13-17(22)21-9-5-2-6-10-21/h11H,1-10,13H2
InChIKeyWIJJHUDTUWYRDT-UHFFFAOYSA-N
XLogP3.33
TPSA56.99 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.47
LogP ≤ 53.33
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-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonitrile?
The IUPAC name of 2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonitrile (CID 710311) is 2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonitrile.
What is the SMILES notation for 2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonitrile?
The canonical SMILES for 2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonitrile is N#Cc1cc2c(nc1SCC(=O)N1CCCCC1)CCCCC2.
What is the InChIKey of 2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonitrile?
The InChIKey is WIJJHUDTUWYRDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3OS/c19-12-15-11-14-7-3-1-4-8-16(14)20-18(15)23-13-17(22)21-9-5-2-6-10-21/h11H,1-10,13H2.
What are the key properties of 2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonitrile?
2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonitrile has a molecular weight of 329.47 g/mol, XLogP of 3.33, 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-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonitrile is sourced from PubChem (CID 710311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).