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

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Related Compounds

4-phenyl-2-(pyridin-2-ylmethyl)-1,3-thiazole
CID 31263387
3-[2-(methoxymethyl)-1,3-thiazol-4-yl]benzonitrile
CID 55220678
3-(3-cyanophenyl)-5-[6-(pyridin-2-ylmethyl)-2-pyridinyl]benzonitrile
CID 58004350
4-(3,4-dimethoxyphenyl)-2-(pyridin-2-ylmethyl)-1,3-thiazole
CID 31263481
3-(2-phenyl-1,3-thiazol-4-yl)benzonitrile
CID 55219786
3-[2-(ethylaminomethyl)-1,3-thiazol-4-yl]benzonitrile
CID 63990527
3-[2-(3-ethyl-2-pyridinyl)-1,3-thiazol-4-yl]benzonitrile
CID 82733378
3-(2-chloro-1,3-thiazol-4-yl)benzonitrile
CID 63990563
3-[2-(3-methylphenyl)-1,3-thiazol-4-yl]benzonitrile
CID 63152333
3-[2-(3,4-dichlorophenyl)-1,3-thiazol-4-yl]benzonitrile
CID 81495135
3-[2-(1H-1,2,4-triazol-5-yl)-1,3-thiazol-4-yl]benzonitrile
CID 63152144
3-[4,6-diamino-5-(pyridin-2-ylmethyldiazenyl)-2-pyridinyl]benzonitrile
CID 164828706

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).