2-(difluoromethyl)-N-[4-methyl-5-[(4-methylphenyl)methyl]-1,3-thiazol-2-yl]-3H-benzimidazole-5-carboxamide

C21H18F2N4OS — CID 56561232

IUPAC2-(difluoromethyl)-N-[4-methyl-5-[(4-methylphenyl)methyl]-1,3-thiazol-2-yl]-3H-benzimidazole-5-carboxamide
SMILESCc1ccc(Cc2sc(NC(=O)c3ccc4nc(C(F)F)[nH]c4c3)nc2C)cc1
InChIInChI=1S/C21H18F2N4OS/c1-11-3-5-13(6-4-11)9-17-12(2)24-21(29-17)27-20(28)14-7-8-15-16(10-14)26-19(25-15)18(22)23/h3-8,10,18H,9H2,1-2H3,(H,25,26)(H,24,27,28)
InChIKeyRVAFJAYUIUODFN-UHFFFAOYSA-N
MW412.47 g/mol
LogP5.42
Rot. Bonds5

About 2-(difluoromethyl)-N-[4-methyl-5-[(4-methylphenyl)methyl]-1,3-thiazol-2-yl]-3H-benzimidazole-5-carboxamide

2-(difluoromethyl)-N-[4-methyl-5-[(4-methylphenyl)methyl]-1,3-thiazol-2-yl]-3H-benzimidazole-5-carboxamide (PubChem CID 56561232) has the molecular formula C21H18F2N4OS and a molecular weight of 412.47 g/mol. Its IUPAC name is 2-(difluoromethyl)-N-[4-methyl-5-[(4-methylphenyl)methyl]-1,3-thiazol-2-yl]-3H-benzimidazole-5-carboxamide.

Molecular Properties

Compound Name2-(difluoromethyl)-N-[4-methyl-5-[(4-methylphenyl)methyl]-1,3-thiazol-2-yl]-3H-benzimidazole-5-carboxamide
PubChem CID56561232
Molecular FormulaC21H18F2N4OS
Molecular Weight412.47 g/mol
Exact Mass412.12
IUPAC Name2-(difluoromethyl)-N-[4-methyl-5-[(4-methylphenyl)methyl]-1,3-thiazol-2-yl]-3H-benzimidazole-5-carboxamide
SMILESCc1ccc(Cc2sc(NC(=O)c3ccc4nc(C(F)F)[nH]c4c3)nc2C)cc1
InChIInChI=1S/C21H18F2N4OS/c1-11-3-5-13(6-4-11)9-17-12(2)24-21(29-17)27-20(28)14-7-8-15-16(10-14)26-19(25-15)18(22)23/h3-8,10,18H,9H2,1-2H3,(H,25,26)(H,24,27,28)
InChIKeyRVAFJAYUIUODFN-UHFFFAOYSA-N
XLogP5.42
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.47
LogP ≤ 55.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(5-benzyl-4-methyl-1,3-thiazol-2-yl)-4-methylbenzamide
CID 43837130
N-[5-[(3-bromophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-4-methylbenzamide
CID 43837141
4-chloro-N-[5-[(4-chlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]benzamide
CID 43836537
N-[5-[(4-chlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-4-fluorobenzamide
CID 43836519
2-(difluoromethyl)-N-[2-(4-methylphenoxy)phenyl]-3H-benzimidazole-5-carboxamide
CID 56553741
N-(3-carbamoyl-5-methyl-4-phenylthiophen-2-yl)-2-(difluoromethyl)-3H-benzimidazole-5-carboxamide
CID 56564014
4-fluoro-N-[5-[(4-methoxyphenyl)methyl]-4-methyl-1,3-thiazol-2-yl]benzamide
CID 43836518
2-(difluoromethyl)-N-[3-(pyridin-4-ylcarbamoyl)phenyl]-3H-benzimidazole-5-carboxamide
CID 56563825
4-[[[2-(difluoromethyl)-3H-benzimidazole-5-carbonyl]amino]methyl]benzoic acid
CID 154862991
N-(5-benzyl-4-methyl-1,3-thiazol-2-yl)-4-chlorobenzamide
CID 43836531
1-amino-N-[4-methyl-5-[(4-methylphenyl)methyl]-1,3-thiazol-2-yl]cyclopropane-1-carboxamide
CID 119737916
4-acetyl-1-methyl-N-[4-methyl-5-[(4-methylphenyl)methyl]-1,3-thiazol-2-yl]pyrrole-2-carboxamide
CID 87026694

Frequently Asked Questions

What is the IUPAC name of 2-(difluoromethyl)-N-[4-methyl-5-[(4-methylphenyl)methyl]-1,3-thiazol-2-yl]-3H-benzimidazole-5-carboxamide?
The IUPAC name of 2-(difluoromethyl)-N-[4-methyl-5-[(4-methylphenyl)methyl]-1,3-thiazol-2-yl]-3H-benzimidazole-5-carboxamide (CID 56561232) is 2-(difluoromethyl)-N-[4-methyl-5-[(4-methylphenyl)methyl]-1,3-thiazol-2-yl]-3H-benzimidazole-5-carboxamide.
What is the SMILES notation for 2-(difluoromethyl)-N-[4-methyl-5-[(4-methylphenyl)methyl]-1,3-thiazol-2-yl]-3H-benzimidazole-5-carboxamide?
The canonical SMILES for 2-(difluoromethyl)-N-[4-methyl-5-[(4-methylphenyl)methyl]-1,3-thiazol-2-yl]-3H-benzimidazole-5-carboxamide is Cc1ccc(Cc2sc(NC(=O)c3ccc4nc(C(F)F)[nH]c4c3)nc2C)cc1.
What is the InChIKey of 2-(difluoromethyl)-N-[4-methyl-5-[(4-methylphenyl)methyl]-1,3-thiazol-2-yl]-3H-benzimidazole-5-carboxamide?
The InChIKey is RVAFJAYUIUODFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F2N4OS/c1-11-3-5-13(6-4-11)9-17-12(2)24-21(29-17)27-20(28)14-7-8-15-16(10-14)26-19(25-15)18(22)23/h3-8,10,18H,9H2,1-2H3,(H,25,26)(H,24,27,28).
What are the key properties of 2-(difluoromethyl)-N-[4-methyl-5-[(4-methylphenyl)methyl]-1,3-thiazol-2-yl]-3H-benzimidazole-5-carboxamide?
2-(difluoromethyl)-N-[4-methyl-5-[(4-methylphenyl)methyl]-1,3-thiazol-2-yl]-3H-benzimidazole-5-carboxamide has a molecular weight of 412.47 g/mol, XLogP of 5.42, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(difluoromethyl)-N-[4-methyl-5-[(4-methylphenyl)methyl]-1,3-thiazol-2-yl]-3H-benzimidazole-5-carboxamide is sourced from PubChem (CID 56561232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).