3-(1,1-dioxo-1,4-thiazepan-4-yl)pyridine-2-carbonitrile

C11H13N3O2S — CID 114083443

IUPAC3-(1,1-dioxo-1,4-thiazepan-4-yl)pyridine-2-carbonitrile
SMILESN#Cc1ncccc1N1CCCS(=O)(=O)CC1
InChIInChI=1S/C11H13N3O2S/c12-9-10-11(3-1-4-13-10)14-5-2-7-17(15,16)8-6-14/h1,3-4H,2,5-8H2
InChIKeyGCHWSCLPBWKHOD-UHFFFAOYSA-N
MW251.31 g/mol
LogP0.58
Rot. Bonds1

About 3-(1,1-dioxo-1,4-thiazepan-4-yl)pyridine-2-carbonitrile

3-(1,1-dioxo-1,4-thiazepan-4-yl)pyridine-2-carbonitrile (PubChem CID 114083443) has the molecular formula C11H13N3O2S and a molecular weight of 251.31 g/mol. Its IUPAC name is 3-(1,1-dioxo-1,4-thiazepan-4-yl)pyridine-2-carbonitrile.

Molecular Properties

Compound Name3-(1,1-dioxo-1,4-thiazepan-4-yl)pyridine-2-carbonitrile
PubChem CID114083443
Molecular FormulaC11H13N3O2S
Molecular Weight251.31 g/mol
Exact Mass251.07
IUPAC Name3-(1,1-dioxo-1,4-thiazepan-4-yl)pyridine-2-carbonitrile
SMILESN#Cc1ncccc1N1CCCS(=O)(=O)CC1
InChIInChI=1S/C11H13N3O2S/c12-9-10-11(3-1-4-13-10)14-5-2-7-17(15,16)8-6-14/h1,3-4H,2,5-8H2
InChIKeyGCHWSCLPBWKHOD-UHFFFAOYSA-N
XLogP0.58
TPSA74.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.31
LogP ≤ 50.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-(1,1-dioxo-1,4-thiazepan-4-yl)pyridine-2-carbonitrile with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(1,1-dioxo-1,4-thiazepan-4-yl)pyridine-2-carbonitrile?
The IUPAC name of 3-(1,1-dioxo-1,4-thiazepan-4-yl)pyridine-2-carbonitrile (CID 114083443) is 3-(1,1-dioxo-1,4-thiazepan-4-yl)pyridine-2-carbonitrile.
What is the SMILES notation for 3-(1,1-dioxo-1,4-thiazepan-4-yl)pyridine-2-carbonitrile?
The canonical SMILES for 3-(1,1-dioxo-1,4-thiazepan-4-yl)pyridine-2-carbonitrile is N#Cc1ncccc1N1CCCS(=O)(=O)CC1.
What is the InChIKey of 3-(1,1-dioxo-1,4-thiazepan-4-yl)pyridine-2-carbonitrile?
The InChIKey is GCHWSCLPBWKHOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O2S/c12-9-10-11(3-1-4-13-10)14-5-2-7-17(15,16)8-6-14/h1,3-4H,2,5-8H2.
What are the key properties of 3-(1,1-dioxo-1,4-thiazepan-4-yl)pyridine-2-carbonitrile?
3-(1,1-dioxo-1,4-thiazepan-4-yl)pyridine-2-carbonitrile has a molecular weight of 251.31 g/mol, XLogP of 0.58, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,1-dioxo-1,4-thiazepan-4-yl)pyridine-2-carbonitrile is sourced from PubChem (CID 114083443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).