N-(1,3-dimethyl-2-oxo-6-phenylsulfanylbenzimidazol-5-yl)-3-fluorobenzamide

C22H18FN3O2S — CID 35397453

IUPACN-(1,3-dimethyl-2-oxo-6-phenylsulfanylbenzimidazol-5-yl)-3-fluorobenzamide
SMILESCn1c(=O)n(C)c2cc(Sc3ccccc3)c(NC(=O)c3cccc(F)c3)cc21
InChIInChI=1S/C22H18FN3O2S/c1-25-18-12-17(24-21(27)14-7-6-8-15(23)11-14)20(13-19(18)26(2)22(25)28)29-16-9-4-3-5-10-16/h3-13H,1-2H3,(H,24,27)
InChIKeyLWPDFPVFQIISOO-UHFFFAOYSA-N
MW407.47 g/mol
LogP4.42
Rot. Bonds4

About N-(1,3-dimethyl-2-oxo-6-phenylsulfanylbenzimidazol-5-yl)-3-fluorobenzamide

N-(1,3-dimethyl-2-oxo-6-phenylsulfanylbenzimidazol-5-yl)-3-fluorobenzamide (PubChem CID 35397453) has the molecular formula C22H18FN3O2S and a molecular weight of 407.47 g/mol. Its IUPAC name is N-(1,3-dimethyl-2-oxo-6-phenylsulfanylbenzimidazol-5-yl)-3-fluorobenzamide.

Molecular Properties

Compound NameN-(1,3-dimethyl-2-oxo-6-phenylsulfanylbenzimidazol-5-yl)-3-fluorobenzamide
PubChem CID35397453
Molecular FormulaC22H18FN3O2S
Molecular Weight407.47 g/mol
Exact Mass407.11
IUPAC NameN-(1,3-dimethyl-2-oxo-6-phenylsulfanylbenzimidazol-5-yl)-3-fluorobenzamide
SMILESCn1c(=O)n(C)c2cc(Sc3ccccc3)c(NC(=O)c3cccc(F)c3)cc21
InChIInChI=1S/C22H18FN3O2S/c1-25-18-12-17(24-21(27)14-7-6-8-15(23)11-14)20(13-19(18)26(2)22(25)28)29-16-9-4-3-5-10-16/h3-13H,1-2H3,(H,24,27)
InChIKeyLWPDFPVFQIISOO-UHFFFAOYSA-N
XLogP4.42
TPSA56.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-dimethyl-2-oxo-6-phenylsulfanylbenzimidazol-5-yl)-3-fluorobenzamide?
The IUPAC name of N-(1,3-dimethyl-2-oxo-6-phenylsulfanylbenzimidazol-5-yl)-3-fluorobenzamide (CID 35397453) is N-(1,3-dimethyl-2-oxo-6-phenylsulfanylbenzimidazol-5-yl)-3-fluorobenzamide.
What is the SMILES notation for N-(1,3-dimethyl-2-oxo-6-phenylsulfanylbenzimidazol-5-yl)-3-fluorobenzamide?
The canonical SMILES for N-(1,3-dimethyl-2-oxo-6-phenylsulfanylbenzimidazol-5-yl)-3-fluorobenzamide is Cn1c(=O)n(C)c2cc(Sc3ccccc3)c(NC(=O)c3cccc(F)c3)cc21.
What is the InChIKey of N-(1,3-dimethyl-2-oxo-6-phenylsulfanylbenzimidazol-5-yl)-3-fluorobenzamide?
The InChIKey is LWPDFPVFQIISOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18FN3O2S/c1-25-18-12-17(24-21(27)14-7-6-8-15(23)11-14)20(13-19(18)26(2)22(25)28)29-16-9-4-3-5-10-16/h3-13H,1-2H3,(H,24,27).
What are the key properties of N-(1,3-dimethyl-2-oxo-6-phenylsulfanylbenzimidazol-5-yl)-3-fluorobenzamide?
N-(1,3-dimethyl-2-oxo-6-phenylsulfanylbenzimidazol-5-yl)-3-fluorobenzamide has a molecular weight of 407.47 g/mol, XLogP of 4.42, 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-2-oxo-6-phenylsulfanylbenzimidazol-5-yl)-3-fluorobenzamide is sourced from PubChem (CID 35397453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).