2-[3-(4-oxopiperidin-1-yl)-1,2,4-thiadiazol-5-yl]acetonitrile

C9H10N4OS — CID 96606458

IUPAC2-[3-(4-oxopiperidin-1-yl)-1,2,4-thiadiazol-5-yl]acetonitrile
SMILESN#CCc1nc(N2CCC(=O)CC2)ns1
InChIInChI=1S/C9H10N4OS/c10-4-1-8-11-9(12-15-8)13-5-2-7(14)3-6-13/h1-3,5-6H2
InChIKeyDQYRTOFXPZYYGV-UHFFFAOYSA-N
MW222.27 g/mol
LogP0.77
Rot. Bonds2

About 2-[3-(4-oxopiperidin-1-yl)-1,2,4-thiadiazol-5-yl]acetonitrile

2-[3-(4-oxopiperidin-1-yl)-1,2,4-thiadiazol-5-yl]acetonitrile (PubChem CID 96606458) has the molecular formula C9H10N4OS and a molecular weight of 222.27 g/mol. Its IUPAC name is 2-[3-(4-oxopiperidin-1-yl)-1,2,4-thiadiazol-5-yl]acetonitrile.

Molecular Properties

Compound Name2-[3-(4-oxopiperidin-1-yl)-1,2,4-thiadiazol-5-yl]acetonitrile
PubChem CID96606458
Molecular FormulaC9H10N4OS
Molecular Weight222.27 g/mol
Exact Mass222.06
IUPAC Name2-[3-(4-oxopiperidin-1-yl)-1,2,4-thiadiazol-5-yl]acetonitrile
SMILESN#CCc1nc(N2CCC(=O)CC2)ns1
InChIInChI=1S/C9H10N4OS/c10-4-1-8-11-9(12-15-8)13-5-2-7(14)3-6-13/h1-3,5-6H2
InChIKeyDQYRTOFXPZYYGV-UHFFFAOYSA-N
XLogP0.77
TPSA69.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.27
LogP ≤ 50.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[3-(4-oxopiperidin-1-yl)-1,2,4-thiadiazol-5-yl]acetonitrile 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 2-[3-(4-oxopiperidin-1-yl)-1,2,4-thiadiazol-5-yl]acetonitrile?
The IUPAC name of 2-[3-(4-oxopiperidin-1-yl)-1,2,4-thiadiazol-5-yl]acetonitrile (CID 96606458) is 2-[3-(4-oxopiperidin-1-yl)-1,2,4-thiadiazol-5-yl]acetonitrile.
What is the SMILES notation for 2-[3-(4-oxopiperidin-1-yl)-1,2,4-thiadiazol-5-yl]acetonitrile?
The canonical SMILES for 2-[3-(4-oxopiperidin-1-yl)-1,2,4-thiadiazol-5-yl]acetonitrile is N#CCc1nc(N2CCC(=O)CC2)ns1.
What is the InChIKey of 2-[3-(4-oxopiperidin-1-yl)-1,2,4-thiadiazol-5-yl]acetonitrile?
The InChIKey is DQYRTOFXPZYYGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N4OS/c10-4-1-8-11-9(12-15-8)13-5-2-7(14)3-6-13/h1-3,5-6H2.
What are the key properties of 2-[3-(4-oxopiperidin-1-yl)-1,2,4-thiadiazol-5-yl]acetonitrile?
2-[3-(4-oxopiperidin-1-yl)-1,2,4-thiadiazol-5-yl]acetonitrile has a molecular weight of 222.27 g/mol, XLogP of 0.77, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-oxopiperidin-1-yl)-1,2,4-thiadiazol-5-yl]acetonitrile is sourced from PubChem (CID 96606458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).