3-[2-(pyridin-2-ylmethyl)-1,3-thiazol-4-yl]benzonitrile

C16H11N3S — CID 63152380

IUPAC3-[2-(pyridin-2-ylmethyl)-1,3-thiazol-4-yl]benzonitrile
SMILESN#Cc1cccc(-c2csc(Cc3ccccn3)n2)c1
InChIInChI=1S/C16H11N3S/c17-10-12-4-3-5-13(8-12)15-11-20-16(19-15)9-14-6-1-2-7-18-14/h1-8,11H,9H2
InChIKeySPAYFQPCQZXGCS-UHFFFAOYSA-N
MW277.35 g/mol
LogP3.67
Rot. Bonds3

About 3-[2-(pyridin-2-ylmethyl)-1,3-thiazol-4-yl]benzonitrile

3-[2-(pyridin-2-ylmethyl)-1,3-thiazol-4-yl]benzonitrile (PubChem CID 63152380) has the molecular formula C16H11N3S and a molecular weight of 277.35 g/mol. Its IUPAC name is 3-[2-(pyridin-2-ylmethyl)-1,3-thiazol-4-yl]benzonitrile.

Molecular Properties

Compound Name3-[2-(pyridin-2-ylmethyl)-1,3-thiazol-4-yl]benzonitrile
PubChem CID63152380
Molecular FormulaC16H11N3S
Molecular Weight277.35 g/mol
Exact Mass277.07
IUPAC Name3-[2-(pyridin-2-ylmethyl)-1,3-thiazol-4-yl]benzonitrile
SMILESN#Cc1cccc(-c2csc(Cc3ccccn3)n2)c1
InChIInChI=1S/C16H11N3S/c17-10-12-4-3-5-13(8-12)15-11-20-16(19-15)9-14-6-1-2-7-18-14/h1-8,11H,9H2
InChIKeySPAYFQPCQZXGCS-UHFFFAOYSA-N
XLogP3.67
TPSA49.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.35
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-[2-(pyridin-2-ylmethyl)-1,3-thiazol-4-yl]benzonitrile 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-[2-(pyridin-2-ylmethyl)-1,3-thiazol-4-yl]benzonitrile?
The IUPAC name of 3-[2-(pyridin-2-ylmethyl)-1,3-thiazol-4-yl]benzonitrile (CID 63152380) is 3-[2-(pyridin-2-ylmethyl)-1,3-thiazol-4-yl]benzonitrile.
What is the SMILES notation for 3-[2-(pyridin-2-ylmethyl)-1,3-thiazol-4-yl]benzonitrile?
The canonical SMILES for 3-[2-(pyridin-2-ylmethyl)-1,3-thiazol-4-yl]benzonitrile is N#Cc1cccc(-c2csc(Cc3ccccn3)n2)c1.
What is the InChIKey of 3-[2-(pyridin-2-ylmethyl)-1,3-thiazol-4-yl]benzonitrile?
The InChIKey is SPAYFQPCQZXGCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11N3S/c17-10-12-4-3-5-13(8-12)15-11-20-16(19-15)9-14-6-1-2-7-18-14/h1-8,11H,9H2.
What are the key properties of 3-[2-(pyridin-2-ylmethyl)-1,3-thiazol-4-yl]benzonitrile?
3-[2-(pyridin-2-ylmethyl)-1,3-thiazol-4-yl]benzonitrile has a molecular weight of 277.35 g/mol, XLogP of 3.67, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(pyridin-2-ylmethyl)-1,3-thiazol-4-yl]benzonitrile is sourced from PubChem (CID 63152380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).