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

C23H20FN3O3S — CID 35397741

IUPAC2-fluoro-N-[6-(4-methoxyphenyl)sulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl]benzamide
SMILESCOc1ccc(Sc2cc3c(cc2NC(=O)c2ccccc2F)n(C)c(=O)n3C)cc1
InChIInChI=1S/C23H20FN3O3S/c1-26-19-12-18(25-22(28)16-6-4-5-7-17(16)24)21(13-20(19)27(2)23(26)29)31-15-10-8-14(30-3)9-11-15/h4-13H,1-3H3,(H,25,28)
InChIKeyIGCUSXPCJDJVTI-UHFFFAOYSA-N
MW437.50 g/mol
LogP4.43
Rot. Bonds5

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

2-fluoro-N-[6-(4-methoxyphenyl)sulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl]benzamide (PubChem CID 35397741) has the molecular formula C23H20FN3O3S and a molecular weight of 437.50 g/mol. Its IUPAC name is 2-fluoro-N-[6-(4-methoxyphenyl)sulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl]benzamide.

Molecular Properties

Compound Name2-fluoro-N-[6-(4-methoxyphenyl)sulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl]benzamide
PubChem CID35397741
Molecular FormulaC23H20FN3O3S
Molecular Weight437.50 g/mol
Exact Mass437.12
IUPAC Name2-fluoro-N-[6-(4-methoxyphenyl)sulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl]benzamide
SMILESCOc1ccc(Sc2cc3c(cc2NC(=O)c2ccccc2F)n(C)c(=O)n3C)cc1
InChIInChI=1S/C23H20FN3O3S/c1-26-19-12-18(25-22(28)16-6-4-5-7-17(16)24)21(13-20(19)27(2)23(26)29)31-15-10-8-14(30-3)9-11-15/h4-13H,1-3H3,(H,25,28)
InChIKeyIGCUSXPCJDJVTI-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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Related Compounds

4-tert-butyl-N-[6-(furan-2-ylmethylsulfanyl)-1,3-dimethyl-2-oxobenzimidazol-5-yl]benzamide
CID 41143031
N-(6-{[(Furan-2-YL)methyl]sulfanyl}-1,3-dimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-YL)-4-methylbenzamide
CID 29180103
3-Fluoro-N-{6-[(4-methoxyphenyl)sulfanyl]-1,3-dimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-YL}benzamide
CID 35397447
N-[1,3-Dimethyl-2-oxo-6-(phenylsulfanyl)-2,3-dihydro-1H-1,3-benzodiazol-5-YL]-3-fluorobenzamide
CID 35397453
N-[1,3-Dimethyl-2-oxo-6-(phenylsulfanyl)-2,3-dihydro-1H-1,3-benzodiazol-5-YL]-4-fluorobenzamide
CID 35397536
N-[1,3-Dimethyl-2-oxo-6-(phenylsulfanyl)-2,3-dihydro-1H-1,3-benzodiazol-5-YL]-2-fluorobenzamide
CID 35397546
4-Fluoro-N-(6-{[(furan-2-YL)methyl]sulfanyl}-1,3-dimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-YL)benzamide
CID 35397577
4-Fluoro-N-{6-[(4-methoxyphenyl)sulfanyl]-1,3-dimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-YL}benzamide
CID 35397731
3-Fluoro-N-(6-{[(furan-2-YL)methyl]sulfanyl}-1,3-dimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-YL)benzamide
CID 40646233
5-Fluoro-N-{6-[(4-methoxyphenyl)sulfanyl]-1,3-dimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-YL}-2-methylbenzene-1-sulfonamide
CID 50772650
3-Fluoro-N-{6-[(4-methoxyphenyl)sulfanyl]-1,3-dimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-YL}-4-methylbenzene-1-sulfonamide
CID 50772725
N-[1,3-Diethyl-6-(4-methoxybenzenesulfonyl)-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-YL]-3-fluorobenzamide
CID 50820529

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[6-(4-methoxyphenyl)sulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl]benzamide?
The IUPAC name of 2-fluoro-N-[6-(4-methoxyphenyl)sulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl]benzamide (CID 35397741) is 2-fluoro-N-[6-(4-methoxyphenyl)sulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl]benzamide.
What is the SMILES notation for 2-fluoro-N-[6-(4-methoxyphenyl)sulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl]benzamide?
The canonical SMILES for 2-fluoro-N-[6-(4-methoxyphenyl)sulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl]benzamide is COc1ccc(Sc2cc3c(cc2NC(=O)c2ccccc2F)n(C)c(=O)n3C)cc1.
What is the InChIKey of 2-fluoro-N-[6-(4-methoxyphenyl)sulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl]benzamide?
The InChIKey is IGCUSXPCJDJVTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20FN3O3S/c1-26-19-12-18(25-22(28)16-6-4-5-7-17(16)24)21(13-20(19)27(2)23(26)29)31-15-10-8-14(30-3)9-11-15/h4-13H,1-3H3,(H,25,28).
What are the key properties of 2-fluoro-N-[6-(4-methoxyphenyl)sulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl]benzamide?
2-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 2-fluoro-N-[6-(4-methoxyphenyl)sulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl]benzamide is sourced from PubChem (CID 35397741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).