4-[1-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2-(1,3-thiazol-5-yl)benzimidazol-5-yl]-2-fluoro-N-methylbenzamide

C27H21FN6O2S — CID 177185119

IUPAC4-[1-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2-(1,3-thiazol-5-yl)benzimidazol-5-yl]-2-fluoro-N-methylbenzamide
SMILESCNC(=O)c1ccc(-c2ccc3c(c2)nc(-c2cncs2)n3-c2ccc3c(c2)n(C)c(=O)n3C)cc1F
InChIInChI=1S/C27H21FN6O2S/c1-29-26(35)18-7-4-15(10-19(18)28)16-5-8-21-20(11-16)31-25(24-13-30-14-37-24)34(21)17-6-9-22-23(12-17)33(3)27(36)32(22)2/h4-14H,1-3H3,(H,29,35)
InChIKeyGVLGGACKOHRHEB-UHFFFAOYSA-N
MW512.57 g/mol
LogP4.51
Rot. Bonds4

About 4-[1-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2-(1,3-thiazol-5-yl)benzimidazol-5-yl]-2-fluoro-N-methylbenzamide

4-[1-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2-(1,3-thiazol-5-yl)benzimidazol-5-yl]-2-fluoro-N-methylbenzamide (PubChem CID 177185119) has the molecular formula C27H21FN6O2S and a molecular weight of 512.57 g/mol. Its IUPAC name is 4-[1-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2-(1,3-thiazol-5-yl)benzimidazol-5-yl]-2-fluoro-N-methylbenzamide.

Molecular Properties

Compound Name4-[1-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2-(1,3-thiazol-5-yl)benzimidazol-5-yl]-2-fluoro-N-methylbenzamide
PubChem CID177185119
Molecular FormulaC27H21FN6O2S
Molecular Weight512.57 g/mol
Exact Mass512.14
IUPAC Name4-[1-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2-(1,3-thiazol-5-yl)benzimidazol-5-yl]-2-fluoro-N-methylbenzamide
SMILESCNC(=O)c1ccc(-c2ccc3c(c2)nc(-c2cncs2)n3-c2ccc3c(c2)n(C)c(=O)n3C)cc1F
InChIInChI=1S/C27H21FN6O2S/c1-29-26(35)18-7-4-15(10-19(18)28)16-5-8-21-20(11-16)31-25(24-13-30-14-37-24)34(21)17-6-9-22-23(12-17)33(3)27(36)32(22)2/h4-14H,1-3H3,(H,29,35)
InChIKeyGVLGGACKOHRHEB-UHFFFAOYSA-N
XLogP4.51
TPSA86.74 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.57
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-[(2E)-5-[benzene(methyl)amido]-1-(2-carbamoylethyl)-2,3-dihydro-1H-1,3-benzodiazol-2-ylidene]-5-(1,3-thiazol-2-yl)thiophene-2-carboxamide
CID 25190532
N-[(2E)-5-[benzene(methyl)amido]-1-(2-carbamoylethyl)-2,3-dihydro-1H-1,3-benzodiazol-2-ylidene]-5-(2-fluoropyridin-4-yl)thiophene-2-carboxamide
CID 25190541
N-[(2E)-5-[benzene(methyl)amido]-1-(2-carbamoylethyl)-2,3-dihydro-1H-1,3-benzodiazol-2-ylidene]-5-(6-fluoropyridin-3-yl)thiophene-2-carboxamide
CID 25190543
N-[(2E)-5-[benzene(methyl)amido]-1-(2-carbamoylethyl)-2,3-dihydro-1H-1,3-benzodiazol-2-ylidene]-1,3-thiazole-5-carboxamide
CID 25190513
N-(3-(5-(2-(4-(2-(dimethylamino)ethyl)phenylamino)pyrimidin-4-yl)imidazo[2,1-b]thiazol-6-yl)phenyl)-2,6-difluorobenzamide
CID 46865992
2-(ethylcarbamoylamino)-N-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]-1,3-benzothiazole-6-carboxamide
CID 25153946
N-(1,3-thiazol-2-ylmethyl)-2-[4-[2-(trifluoromethyl)benzoyl]phenyl]-3H-benzimidazole-5-carboxamide
CID 25192358
6-(4-fluorophenyl)-N,N-dimethyl-3-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]-1,3-thiazole-2-carbonyl]indole-1-carboxamide
CID 10840116
N-[(1-methylimidazol-2-yl)methyl]-4-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]thiophen-2-yl]benzamide
CID 44523892
N-[2-(1-methylimidazol-4-yl)ethyl]-4-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]thiophen-2-yl]benzamide
CID 44524106
2-acetamido-N-[3-[4-(6-fluoro-1H-benzimidazol-2-yl)phenyl]phenyl]-1,3-thiazole-5-carboxamide
CID 44530707
2-acetamido-N-[3-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]-1,3-thiazole-5-carboxamide
CID 44530712

Frequently Asked Questions

What is the IUPAC name of 4-[1-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2-(1,3-thiazol-5-yl)benzimidazol-5-yl]-2-fluoro-N-methylbenzamide?
The IUPAC name of 4-[1-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2-(1,3-thiazol-5-yl)benzimidazol-5-yl]-2-fluoro-N-methylbenzamide (CID 177185119) is 4-[1-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2-(1,3-thiazol-5-yl)benzimidazol-5-yl]-2-fluoro-N-methylbenzamide.
What is the SMILES notation for 4-[1-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2-(1,3-thiazol-5-yl)benzimidazol-5-yl]-2-fluoro-N-methylbenzamide?
The canonical SMILES for 4-[1-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2-(1,3-thiazol-5-yl)benzimidazol-5-yl]-2-fluoro-N-methylbenzamide is CNC(=O)c1ccc(-c2ccc3c(c2)nc(-c2cncs2)n3-c2ccc3c(c2)n(C)c(=O)n3C)cc1F.
What is the InChIKey of 4-[1-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2-(1,3-thiazol-5-yl)benzimidazol-5-yl]-2-fluoro-N-methylbenzamide?
The InChIKey is GVLGGACKOHRHEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21FN6O2S/c1-29-26(35)18-7-4-15(10-19(18)28)16-5-8-21-20(11-16)31-25(24-13-30-14-37-24)34(21)17-6-9-22-23(12-17)33(3)27(36)32(22)2/h4-14H,1-3H3,(H,29,35).
What are the key properties of 4-[1-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2-(1,3-thiazol-5-yl)benzimidazol-5-yl]-2-fluoro-N-methylbenzamide?
4-[1-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2-(1,3-thiazol-5-yl)benzimidazol-5-yl]-2-fluoro-N-methylbenzamide has a molecular weight of 512.57 g/mol, XLogP of 4.51, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2-(1,3-thiazol-5-yl)benzimidazol-5-yl]-2-fluoro-N-methylbenzamide is sourced from PubChem (CID 177185119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).