4-chloro-N-[2-(cyanomethyl)-4-phenyl-1,3-thiazol-5-yl]benzamide

C18H12ClN3OS — CID 15497678

IUPAC4-chloro-N-[2-(cyanomethyl)-4-phenyl-1,3-thiazol-5-yl]benzamide
SMILESN#CCc1nc(-c2ccccc2)c(NC(=O)c2ccc(Cl)cc2)s1
InChIInChI=1S/C18H12ClN3OS/c19-14-8-6-13(7-9-14)17(23)22-18-16(12-4-2-1-3-5-12)21-15(24-18)10-11-20/h1-9H,10H2,(H,22,23)
InChIKeyRQMNMQRUNDGHBK-UHFFFAOYSA-N
MW353.83 g/mol
LogP4.78
Rot. Bonds4

About 4-chloro-N-[2-(cyanomethyl)-4-phenyl-1,3-thiazol-5-yl]benzamide

4-chloro-N-[2-(cyanomethyl)-4-phenyl-1,3-thiazol-5-yl]benzamide (PubChem CID 15497678) has the molecular formula C18H12ClN3OS and a molecular weight of 353.83 g/mol. Its IUPAC name is 4-chloro-N-[2-(cyanomethyl)-4-phenyl-1,3-thiazol-5-yl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[2-(cyanomethyl)-4-phenyl-1,3-thiazol-5-yl]benzamide
PubChem CID15497678
Molecular FormulaC18H12ClN3OS
Molecular Weight353.83 g/mol
Exact Mass353.04
IUPAC Name4-chloro-N-[2-(cyanomethyl)-4-phenyl-1,3-thiazol-5-yl]benzamide
SMILESN#CCc1nc(-c2ccccc2)c(NC(=O)c2ccc(Cl)cc2)s1
InChIInChI=1S/C18H12ClN3OS/c19-14-8-6-13(7-9-14)17(23)22-18-16(12-4-2-1-3-5-12)21-15(24-18)10-11-20/h1-9H,10H2,(H,22,23)
InChIKeyRQMNMQRUNDGHBK-UHFFFAOYSA-N
XLogP4.78
TPSA65.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.83
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiazole_amine_E(2)', 'substructure': 'N/A'}

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Related Compounds

N-[2-(cyanomethyl)-4-(4-methylphenyl)-1,3-thiazol-5-yl]-4-methoxybenzamide
CID 1178645
N-(2-acetamido-4-phenyl-1,3-thiazol-5-yl)-4-chlorobenzamide
CID 23889740
4-methyl-N-[2-[[5-[(4-methylbenzoyl)amino]-4-phenyl-1,3-thiazol-2-yl]methyl]-4-phenyl-1,3-thiazol-5-yl]benzamide
CID 45155798
N-[5-[(4-chlorobenzoyl)amino]-4-phenyl-1,3-thiazol-2-yl]-4-nitrobenzamide
CID 34306834
N-[2-amino-4-(4-methylphenyl)-1,3-thiazol-5-yl]-4-chlorobenzamide
CID 35673976
N-(2-benzamido-4-phenyl-1,3-thiazol-5-yl)benzamide
CID 46300054
N-[2-amino-4-(4-fluorophenyl)-1,3-thiazol-5-yl]-4-chlorobenzamide
CID 51065363
4-chloro-N-[2-[(2Z)-2-[(4-hydroxyphenyl)methylidene]hydrazinyl]-4-phenyl-1,3-thiazol-5-yl]benzamide
CID 135956722
N-[2-[[2-(2,4-dichlorophenoxy)acetyl]amino]-4-phenyl-1,3-thiazol-5-yl]benzamide
CID 46300079
N-(5-benzamido-4-phenyl-1,3-thiazol-2-yl)-2-chlorobenzamide
CID 46300012
N-(5-benzoyl-4-phenyl-1,3-thiazol-2-yl)-4-chlorobenzamide
CID 4274612
4-chloro-N-(2,4-dithiophen-2-yl-1,3-thiazol-5-yl)benzamide
CID 171703835

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[2-(cyanomethyl)-4-phenyl-1,3-thiazol-5-yl]benzamide?
The IUPAC name of 4-chloro-N-[2-(cyanomethyl)-4-phenyl-1,3-thiazol-5-yl]benzamide (CID 15497678) is 4-chloro-N-[2-(cyanomethyl)-4-phenyl-1,3-thiazol-5-yl]benzamide.
What is the SMILES notation for 4-chloro-N-[2-(cyanomethyl)-4-phenyl-1,3-thiazol-5-yl]benzamide?
The canonical SMILES for 4-chloro-N-[2-(cyanomethyl)-4-phenyl-1,3-thiazol-5-yl]benzamide is N#CCc1nc(-c2ccccc2)c(NC(=O)c2ccc(Cl)cc2)s1.
What is the InChIKey of 4-chloro-N-[2-(cyanomethyl)-4-phenyl-1,3-thiazol-5-yl]benzamide?
The InChIKey is RQMNMQRUNDGHBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClN3OS/c19-14-8-6-13(7-9-14)17(23)22-18-16(12-4-2-1-3-5-12)21-15(24-18)10-11-20/h1-9H,10H2,(H,22,23).
What are the key properties of 4-chloro-N-[2-(cyanomethyl)-4-phenyl-1,3-thiazol-5-yl]benzamide?
4-chloro-N-[2-(cyanomethyl)-4-phenyl-1,3-thiazol-5-yl]benzamide has a molecular weight of 353.83 g/mol, XLogP of 4.78, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[2-(cyanomethyl)-4-phenyl-1,3-thiazol-5-yl]benzamide is sourced from PubChem (CID 15497678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).