3-fluoro-N-[6-(4-methoxyphenyl)sulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl]benzamide

C23H20FN3O3S — CID 35397447

IUPAC3-fluoro-N-[6-(4-methoxyphenyl)sulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl]benzamide
SMILESCOc1ccc(Sc2cc3c(cc2NC(=O)c2cccc(F)c2)n(C)c(=O)n3C)cc1
InChIInChI=1S/C23H20FN3O3S/c1-26-19-12-18(25-22(28)14-5-4-6-15(24)11-14)21(13-20(19)27(2)23(26)29)31-17-9-7-16(30-3)8-10-17/h4-13H,1-3H3,(H,25,28)
InChIKeyPBJLBLSWRUJRES-UHFFFAOYSA-N
MW437.50 g/mol
LogP4.43
Rot. Bonds5

About 3-fluoro-N-[6-(4-methoxyphenyl)sulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl]benzamide

3-fluoro-N-[6-(4-methoxyphenyl)sulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl]benzamide (PubChem CID 35397447) has the molecular formula C23H20FN3O3S and a molecular weight of 437.50 g/mol. Its IUPAC name is 3-fluoro-N-[6-(4-methoxyphenyl)sulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl]benzamide.

Molecular Properties

Compound Name3-fluoro-N-[6-(4-methoxyphenyl)sulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl]benzamide
PubChem CID35397447
Molecular FormulaC23H20FN3O3S
Molecular Weight437.50 g/mol
Exact Mass437.12
IUPAC Name3-fluoro-N-[6-(4-methoxyphenyl)sulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl]benzamide
SMILESCOc1ccc(Sc2cc3c(cc2NC(=O)c2cccc(F)c2)n(C)c(=O)n3C)cc1
InChIInChI=1S/C23H20FN3O3S/c1-26-19-12-18(25-22(28)14-5-4-6-15(24)11-14)21(13-20(19)27(2)23(26)29)31-17-9-7-16(30-3)8-10-17/h4-13H,1-3H3,(H,25,28)
InChIKeyPBJLBLSWRUJRES-UHFFFAOYSA-N
XLogP4.43
TPSA65.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.50
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-[6-(4-methoxyphenyl)sulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl]benzamide?
The IUPAC name of 3-fluoro-N-[6-(4-methoxyphenyl)sulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl]benzamide (CID 35397447) is 3-fluoro-N-[6-(4-methoxyphenyl)sulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl]benzamide.
What is the SMILES notation for 3-fluoro-N-[6-(4-methoxyphenyl)sulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl]benzamide?
The canonical SMILES for 3-fluoro-N-[6-(4-methoxyphenyl)sulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl]benzamide is COc1ccc(Sc2cc3c(cc2NC(=O)c2cccc(F)c2)n(C)c(=O)n3C)cc1.
What is the InChIKey of 3-fluoro-N-[6-(4-methoxyphenyl)sulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl]benzamide?
The InChIKey is PBJLBLSWRUJRES-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20FN3O3S/c1-26-19-12-18(25-22(28)14-5-4-6-15(24)11-14)21(13-20(19)27(2)23(26)29)31-17-9-7-16(30-3)8-10-17/h4-13H,1-3H3,(H,25,28).
What are the key properties of 3-fluoro-N-[6-(4-methoxyphenyl)sulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl]benzamide?
3-fluoro-N-[6-(4-methoxyphenyl)sulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl]benzamide has a molecular weight of 437.50 g/mol, XLogP of 4.43, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-[6-(4-methoxyphenyl)sulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl]benzamide is sourced from PubChem (CID 35397447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).