3-fluoro-N-[6-(furan-2-ylmethylsulfanyl)-1,3-dimethyl-2-oxobenzimidazol-5-yl]benzamide

C21H18FN3O3S — CID 40646233

IUPAC3-fluoro-N-[6-(furan-2-ylmethylsulfanyl)-1,3-dimethyl-2-oxobenzimidazol-5-yl]benzamide
SMILESCn1c(=O)n(C)c2cc(SCc3ccco3)c(NC(=O)c3cccc(F)c3)cc21
InChIInChI=1S/C21H18FN3O3S/c1-24-17-10-16(23-20(26)13-5-3-6-14(22)9-13)19(11-18(17)25(2)21(24)27)29-12-15-7-4-8-28-15/h3-11H,12H2,1-2H3,(H,23,26)
InChIKeySKAQZGDBBWGQDX-UHFFFAOYSA-N
MW411.46 g/mol
LogP4.15
Rot. Bonds5

About 3-fluoro-N-[6-(furan-2-ylmethylsulfanyl)-1,3-dimethyl-2-oxobenzimidazol-5-yl]benzamide

3-fluoro-N-[6-(furan-2-ylmethylsulfanyl)-1,3-dimethyl-2-oxobenzimidazol-5-yl]benzamide (PubChem CID 40646233) has the molecular formula C21H18FN3O3S and a molecular weight of 411.46 g/mol. Its IUPAC name is 3-fluoro-N-[6-(furan-2-ylmethylsulfanyl)-1,3-dimethyl-2-oxobenzimidazol-5-yl]benzamide.

Molecular Properties

Compound Name3-fluoro-N-[6-(furan-2-ylmethylsulfanyl)-1,3-dimethyl-2-oxobenzimidazol-5-yl]benzamide
PubChem CID40646233
Molecular FormulaC21H18FN3O3S
Molecular Weight411.46 g/mol
Exact Mass411.11
IUPAC Name3-fluoro-N-[6-(furan-2-ylmethylsulfanyl)-1,3-dimethyl-2-oxobenzimidazol-5-yl]benzamide
SMILESCn1c(=O)n(C)c2cc(SCc3ccco3)c(NC(=O)c3cccc(F)c3)cc21
InChIInChI=1S/C21H18FN3O3S/c1-24-17-10-16(23-20(26)13-5-3-6-14(22)9-13)19(11-18(17)25(2)21(24)27)29-12-15-7-4-8-28-15/h3-11H,12H2,1-2H3,(H,23,26)
InChIKeySKAQZGDBBWGQDX-UHFFFAOYSA-N
XLogP4.15
TPSA69.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.46
LogP ≤ 54.15
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-(furan-2-ylmethylsulfanyl)-1,3-dimethyl-2-oxobenzimidazol-5-yl]benzamide?
The IUPAC name of 3-fluoro-N-[6-(furan-2-ylmethylsulfanyl)-1,3-dimethyl-2-oxobenzimidazol-5-yl]benzamide (CID 40646233) is 3-fluoro-N-[6-(furan-2-ylmethylsulfanyl)-1,3-dimethyl-2-oxobenzimidazol-5-yl]benzamide.
What is the SMILES notation for 3-fluoro-N-[6-(furan-2-ylmethylsulfanyl)-1,3-dimethyl-2-oxobenzimidazol-5-yl]benzamide?
The canonical SMILES for 3-fluoro-N-[6-(furan-2-ylmethylsulfanyl)-1,3-dimethyl-2-oxobenzimidazol-5-yl]benzamide is Cn1c(=O)n(C)c2cc(SCc3ccco3)c(NC(=O)c3cccc(F)c3)cc21.
What is the InChIKey of 3-fluoro-N-[6-(furan-2-ylmethylsulfanyl)-1,3-dimethyl-2-oxobenzimidazol-5-yl]benzamide?
The InChIKey is SKAQZGDBBWGQDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FN3O3S/c1-24-17-10-16(23-20(26)13-5-3-6-14(22)9-13)19(11-18(17)25(2)21(24)27)29-12-15-7-4-8-28-15/h3-11H,12H2,1-2H3,(H,23,26).
What are the key properties of 3-fluoro-N-[6-(furan-2-ylmethylsulfanyl)-1,3-dimethyl-2-oxobenzimidazol-5-yl]benzamide?
3-fluoro-N-[6-(furan-2-ylmethylsulfanyl)-1,3-dimethyl-2-oxobenzimidazol-5-yl]benzamide has a molecular weight of 411.46 g/mol, XLogP of 4.15, 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-(furan-2-ylmethylsulfanyl)-1,3-dimethyl-2-oxobenzimidazol-5-yl]benzamide is sourced from PubChem (CID 40646233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).