N-[(7-chloro-1-methylbenzimidazol-2-yl)methyl]-2-(3,4-difluorophenyl)-1,3-thiazole-5-carboxamide

C19H13ClF2N4OS — CID 166221330

IUPACN-[(7-chloro-1-methylbenzimidazol-2-yl)methyl]-2-(3,4-difluorophenyl)-1,3-thiazole-5-carboxamide
SMILESCn1c(CNC(=O)c2cnc(-c3ccc(F)c(F)c3)s2)nc2cccc(Cl)c21
InChIInChI=1S/C19H13ClF2N4OS/c1-26-16(25-14-4-2-3-11(20)17(14)26)9-23-18(27)15-8-24-19(28-15)10-5-6-12(21)13(22)7-10/h2-8H,9H2,1H3,(H,23,27)
InChIKeyVEOVZQQXBLPEGM-UHFFFAOYSA-N
MW418.86 g/mol
LogP4.56
Rot. Bonds4

About N-[(7-chloro-1-methylbenzimidazol-2-yl)methyl]-2-(3,4-difluorophenyl)-1,3-thiazole-5-carboxamide

N-[(7-chloro-1-methylbenzimidazol-2-yl)methyl]-2-(3,4-difluorophenyl)-1,3-thiazole-5-carboxamide (PubChem CID 166221330) has the molecular formula C19H13ClF2N4OS and a molecular weight of 418.86 g/mol. Its IUPAC name is N-[(7-chloro-1-methylbenzimidazol-2-yl)methyl]-2-(3,4-difluorophenyl)-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-[(7-chloro-1-methylbenzimidazol-2-yl)methyl]-2-(3,4-difluorophenyl)-1,3-thiazole-5-carboxamide
PubChem CID166221330
Molecular FormulaC19H13ClF2N4OS
Molecular Weight418.86 g/mol
Exact Mass418.05
IUPAC NameN-[(7-chloro-1-methylbenzimidazol-2-yl)methyl]-2-(3,4-difluorophenyl)-1,3-thiazole-5-carboxamide
SMILESCn1c(CNC(=O)c2cnc(-c3ccc(F)c(F)c3)s2)nc2cccc(Cl)c21
InChIInChI=1S/C19H13ClF2N4OS/c1-26-16(25-14-4-2-3-11(20)17(14)26)9-23-18(27)15-8-24-19(28-15)10-5-6-12(21)13(22)7-10/h2-8H,9H2,1H3,(H,23,27)
InChIKeyVEOVZQQXBLPEGM-UHFFFAOYSA-N
XLogP4.56
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.86
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(3,4-difluorophenyl)-N-(2-hydroxy-3,3-dimethylbutyl)-1,3-thiazole-5-carboxamide
CID 110021490
2-(3,4-difluorophenyl)-N-(3-hydroxy-4-methylpentyl)-1,3-thiazole-5-carboxamide
CID 110021373
2-(3,4-difluorophenyl)-N-(4-hydroxy-2-methylbutyl)-1,3-thiazole-5-carboxamide
CID 110021620
2-(3,4-difluorophenyl)-N-(2-hydroxy-3-methylpentyl)-1,3-thiazole-5-carboxamide
CID 110021613
2-(3,4-difluorophenyl)-N-[3-(hydroxymethyl)phenyl]-1,3-thiazole-5-carboxamide
CID 110018847
2-(3,4-difluorophenyl)-N-(1,3-dihydroxy-2-methylpropan-2-yl)-1,3-thiazole-5-carboxamide
CID 86798571
2-(3,4-difluorophenyl)-N-(2-hydroxypropyl)-N-methyl-1,3-thiazole-5-carboxamide
CID 110021988
N-[2-[(7-chloro-1-methylbenzimidazol-2-yl)methylamino]-2-oxoethyl]-N-ethylprop-2-enamide
CID 166407679
2-(3-acetylphenyl)-N-(1H-benzimidazol-2-ylmethyl)-1,3-thiazole-5-carboxamide
CID 117088116
2-chloro-N-[(1-methylbenzimidazol-2-yl)methyl]benzamide
CID 17007407
2-bromo-N-[(5-chloro-2-fluorophenyl)methyl]-1,3-thiazole-5-carboxamide
CID 156735153
5-(7-chloro-1-methylbenzimidazol-2-yl)-2-fluoroaniline
CID 54924343

Frequently Asked Questions

What is the IUPAC name of N-[(7-chloro-1-methylbenzimidazol-2-yl)methyl]-2-(3,4-difluorophenyl)-1,3-thiazole-5-carboxamide?
The IUPAC name of N-[(7-chloro-1-methylbenzimidazol-2-yl)methyl]-2-(3,4-difluorophenyl)-1,3-thiazole-5-carboxamide (CID 166221330) is N-[(7-chloro-1-methylbenzimidazol-2-yl)methyl]-2-(3,4-difluorophenyl)-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-[(7-chloro-1-methylbenzimidazol-2-yl)methyl]-2-(3,4-difluorophenyl)-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-[(7-chloro-1-methylbenzimidazol-2-yl)methyl]-2-(3,4-difluorophenyl)-1,3-thiazole-5-carboxamide is Cn1c(CNC(=O)c2cnc(-c3ccc(F)c(F)c3)s2)nc2cccc(Cl)c21.
What is the InChIKey of N-[(7-chloro-1-methylbenzimidazol-2-yl)methyl]-2-(3,4-difluorophenyl)-1,3-thiazole-5-carboxamide?
The InChIKey is VEOVZQQXBLPEGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13ClF2N4OS/c1-26-16(25-14-4-2-3-11(20)17(14)26)9-23-18(27)15-8-24-19(28-15)10-5-6-12(21)13(22)7-10/h2-8H,9H2,1H3,(H,23,27).
What are the key properties of N-[(7-chloro-1-methylbenzimidazol-2-yl)methyl]-2-(3,4-difluorophenyl)-1,3-thiazole-5-carboxamide?
N-[(7-chloro-1-methylbenzimidazol-2-yl)methyl]-2-(3,4-difluorophenyl)-1,3-thiazole-5-carboxamide has a molecular weight of 418.86 g/mol, XLogP of 4.56, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(7-chloro-1-methylbenzimidazol-2-yl)methyl]-2-(3,4-difluorophenyl)-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 166221330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).