1-[(1-methylsulfonylpiperidin-3-yl)methyl]-2-oxocyclopentane-1-carbonitrile

C13H20N2O3S — CID 79623268

IUPAC1-[(1-methylsulfonylpiperidin-3-yl)methyl]-2-oxocyclopentane-1-carbonitrile
SMILESCS(=O)(=O)N1CCCC(CC2(C#N)CCCC2=O)C1
InChIInChI=1S/C13H20N2O3S/c1-19(17,18)15-7-3-4-11(9-15)8-13(10-14)6-2-5-12(13)16/h11H,2-9H2,1H3
InChIKeyHYZSXYJYHLKLHI-UHFFFAOYSA-N
MW284.38 g/mol
LogP1.31
Rot. Bonds3

About 1-[(1-methylsulfonylpiperidin-3-yl)methyl]-2-oxocyclopentane-1-carbonitrile

1-[(1-methylsulfonylpiperidin-3-yl)methyl]-2-oxocyclopentane-1-carbonitrile (PubChem CID 79623268) has the molecular formula C13H20N2O3S and a molecular weight of 284.38 g/mol. Its IUPAC name is 1-[(1-methylsulfonylpiperidin-3-yl)methyl]-2-oxocyclopentane-1-carbonitrile.

Molecular Properties

Compound Name1-[(1-methylsulfonylpiperidin-3-yl)methyl]-2-oxocyclopentane-1-carbonitrile
PubChem CID79623268
Molecular FormulaC13H20N2O3S
Molecular Weight284.38 g/mol
Exact Mass284.12
IUPAC Name1-[(1-methylsulfonylpiperidin-3-yl)methyl]-2-oxocyclopentane-1-carbonitrile
SMILESCS(=O)(=O)N1CCCC(CC2(C#N)CCCC2=O)C1
InChIInChI=1S/C13H20N2O3S/c1-19(17,18)15-7-3-4-11(9-15)8-13(10-14)6-2-5-12(13)16/h11H,2-9H2,1H3
InChIKeyHYZSXYJYHLKLHI-UHFFFAOYSA-N
XLogP1.31
TPSA78.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.38
LogP ≤ 51.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[(1-methylsulfonylpiperidin-3-yl)methyl]-2-oxocyclopentane-1-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-hydroxy-4-[(1-methylsulfonylpiperidin-3-yl)methyl]cyclohexan-1-one
CID 79610502
3-[(1-methylsulfonylpiperidin-3-yl)methyl]-1,1-dioxothiolane-3-carbonitrile
CID 115337682
1-[(1-methylsulfonylpiperidin-3-yl)methyl]cyclohexan-1-ol
CID 79610971
3-[[1-(chloromethyl)cyclopropyl]methyl]-1-methylsulfonylpiperidine
CID 79622239
2-methyl-1-[(1-methylsulfonylpiperidin-3-yl)methyl]cyclopentan-1-ol
CID 79609530
1-(1-methoxycyclobutyl)-2-(1-methylsulfonylpiperidin-3-yl)ethanone
CID 116707033
3-fluoro-3-[(1-methylsulfonylpiperidin-3-yl)methyl]cyclobutan-1-amine
CID 112563941
N-methyl-1-[1-[(1-methylsulfonylpiperidin-3-yl)methyl]cyclohexyl]methanamine
CID 79622813
3-amino-1-[(1-methylsulfonylpiperidin-3-yl)methyl]cyclohexan-1-ol
CID 80561478
3-(2,2-dimethylpropyl)-1-methylsulfonylpiperidine
CID 59148098
3-[(1-methylsulfonylpiperidin-3-yl)methyl]piperidine-3-carboxylic acid
CID 79611219
3-[(1-methylsulfonylpiperidin-3-yl)methyl]oxan-3-amine
CID 79612932

Frequently Asked Questions

What is the IUPAC name of 1-[(1-methylsulfonylpiperidin-3-yl)methyl]-2-oxocyclopentane-1-carbonitrile?
The IUPAC name of 1-[(1-methylsulfonylpiperidin-3-yl)methyl]-2-oxocyclopentane-1-carbonitrile (CID 79623268) is 1-[(1-methylsulfonylpiperidin-3-yl)methyl]-2-oxocyclopentane-1-carbonitrile.
What is the SMILES notation for 1-[(1-methylsulfonylpiperidin-3-yl)methyl]-2-oxocyclopentane-1-carbonitrile?
The canonical SMILES for 1-[(1-methylsulfonylpiperidin-3-yl)methyl]-2-oxocyclopentane-1-carbonitrile is CS(=O)(=O)N1CCCC(CC2(C#N)CCCC2=O)C1.
What is the InChIKey of 1-[(1-methylsulfonylpiperidin-3-yl)methyl]-2-oxocyclopentane-1-carbonitrile?
The InChIKey is HYZSXYJYHLKLHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3S/c1-19(17,18)15-7-3-4-11(9-15)8-13(10-14)6-2-5-12(13)16/h11H,2-9H2,1H3.
What are the key properties of 1-[(1-methylsulfonylpiperidin-3-yl)methyl]-2-oxocyclopentane-1-carbonitrile?
1-[(1-methylsulfonylpiperidin-3-yl)methyl]-2-oxocyclopentane-1-carbonitrile has a molecular weight of 284.38 g/mol, XLogP of 1.31, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-methylsulfonylpiperidin-3-yl)methyl]-2-oxocyclopentane-1-carbonitrile is sourced from PubChem (CID 79623268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).