N-[1,3-dimethyl-6-(4-methylphenyl)sulfanyl-2-oxobenzimidazol-5-yl]-4-fluorobenzamide

C23H20FN3O2S — CID 50773255

IUPACN-[1,3-dimethyl-6-(4-methylphenyl)sulfanyl-2-oxobenzimidazol-5-yl]-4-fluorobenzamide
SMILESCc1ccc(Sc2cc3c(cc2NC(=O)c2ccc(F)cc2)n(C)c(=O)n3C)cc1
InChIInChI=1S/C23H20FN3O2S/c1-14-4-10-17(11-5-14)30-21-13-20-19(26(2)23(29)27(20)3)12-18(21)25-22(28)15-6-8-16(24)9-7-15/h4-13H,1-3H3,(H,25,28)
InChIKeyZYCRFSAPFUETFY-UHFFFAOYSA-N
MW421.50 g/mol
LogP4.73
Rot. Bonds4

About N-[1,3-dimethyl-6-(4-methylphenyl)sulfanyl-2-oxobenzimidazol-5-yl]-4-fluorobenzamide

N-[1,3-dimethyl-6-(4-methylphenyl)sulfanyl-2-oxobenzimidazol-5-yl]-4-fluorobenzamide (PubChem CID 50773255) has the molecular formula C23H20FN3O2S and a molecular weight of 421.50 g/mol. Its IUPAC name is N-[1,3-dimethyl-6-(4-methylphenyl)sulfanyl-2-oxobenzimidazol-5-yl]-4-fluorobenzamide.

Molecular Properties

Compound NameN-[1,3-dimethyl-6-(4-methylphenyl)sulfanyl-2-oxobenzimidazol-5-yl]-4-fluorobenzamide
PubChem CID50773255
Molecular FormulaC23H20FN3O2S
Molecular Weight421.50 g/mol
Exact Mass421.13
IUPAC NameN-[1,3-dimethyl-6-(4-methylphenyl)sulfanyl-2-oxobenzimidazol-5-yl]-4-fluorobenzamide
SMILESCc1ccc(Sc2cc3c(cc2NC(=O)c2ccc(F)cc2)n(C)c(=O)n3C)cc1
InChIInChI=1S/C23H20FN3O2S/c1-14-4-10-17(11-5-14)30-21-13-20-19(26(2)23(29)27(20)3)12-18(21)25-22(28)15-6-8-16(24)9-7-15/h4-13H,1-3H3,(H,25,28)
InChIKeyZYCRFSAPFUETFY-UHFFFAOYSA-N
XLogP4.73
TPSA56.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.50
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-chloro-N-[1,3-dimethyl-6-(4-methylphenyl)sulfanyl-2-oxobenzimidazol-5-yl]benzamide
CID 50773210
4-tert-butyl-N-[6-(4-chlorophenyl)sulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl]benzamide
CID 35397459
4-acetyl-N-[6-(4-fluorophenyl)sulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl]benzenesulfonamide
CID 50772722
3-methoxy-N-[6-(4-methoxyphenyl)sulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl]benzamide
CID 35397739
N-(1,3-dimethyl-2-oxo-6-piperidin-1-ylbenzimidazol-5-yl)-4-fluorobenzamide
CID 24789878
N-(1,3-dimethyl-2-oxo-6-phenylsulfanylbenzimidazol-5-yl)-1,3-benzodioxole-5-carboxamide
CID 35397571
5-amino-1,3-dimethyl-6-(4-methylphenyl)sulfanylbenzimidazol-2-one
CID 47001407
N-[1,3-dimethyl-6-(4-methylphenyl)sulfanyl-2-oxobenzimidazol-5-yl]-3,5-dimethylbenzenesulfonamide
CID 50772929
N-(4-methyl-2-phenylsulfanylphenyl)benzamide
CID 164683157
2-chloro-N-[6-(4-fluorophenyl)sulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl]benzenesulfonamide
CID 50772696
1-(4-chlorophenyl)-N-[6-(4-fluorophenyl)sulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl]methanesulfonamide
CID 50772884
4-fluoro-N-(2-iodo-4-methylphenyl)benzamide
CID 531959

Frequently Asked Questions

What is the IUPAC name of N-[1,3-dimethyl-6-(4-methylphenyl)sulfanyl-2-oxobenzimidazol-5-yl]-4-fluorobenzamide?
The IUPAC name of N-[1,3-dimethyl-6-(4-methylphenyl)sulfanyl-2-oxobenzimidazol-5-yl]-4-fluorobenzamide (CID 50773255) is N-[1,3-dimethyl-6-(4-methylphenyl)sulfanyl-2-oxobenzimidazol-5-yl]-4-fluorobenzamide.
What is the SMILES notation for N-[1,3-dimethyl-6-(4-methylphenyl)sulfanyl-2-oxobenzimidazol-5-yl]-4-fluorobenzamide?
The canonical SMILES for N-[1,3-dimethyl-6-(4-methylphenyl)sulfanyl-2-oxobenzimidazol-5-yl]-4-fluorobenzamide is Cc1ccc(Sc2cc3c(cc2NC(=O)c2ccc(F)cc2)n(C)c(=O)n3C)cc1.
What is the InChIKey of N-[1,3-dimethyl-6-(4-methylphenyl)sulfanyl-2-oxobenzimidazol-5-yl]-4-fluorobenzamide?
The InChIKey is ZYCRFSAPFUETFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20FN3O2S/c1-14-4-10-17(11-5-14)30-21-13-20-19(26(2)23(29)27(20)3)12-18(21)25-22(28)15-6-8-16(24)9-7-15/h4-13H,1-3H3,(H,25,28).
What are the key properties of N-[1,3-dimethyl-6-(4-methylphenyl)sulfanyl-2-oxobenzimidazol-5-yl]-4-fluorobenzamide?
N-[1,3-dimethyl-6-(4-methylphenyl)sulfanyl-2-oxobenzimidazol-5-yl]-4-fluorobenzamide has a molecular weight of 421.50 g/mol, XLogP of 4.73, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1,3-dimethyl-6-(4-methylphenyl)sulfanyl-2-oxobenzimidazol-5-yl]-4-fluorobenzamide is sourced from PubChem (CID 50773255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).