N-(6-cyclohexylsulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl)-3-fluorobenzamide

C22H24FN3O2S — CID 35397601

IUPACN-(6-cyclohexylsulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl)-3-fluorobenzamide
SMILESCn1c(=O)n(C)c2cc(SC3CCCCC3)c(NC(=O)c3cccc(F)c3)cc21
InChIInChI=1S/C22H24FN3O2S/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/h6-8,11-13,16H,3-5,9-10H2,1-2H3,(H,24,27)
InChIKeyAFFALJJBLXWLOR-UHFFFAOYSA-N
MW413.52 g/mol
LogP4.69
Rot. Bonds4

About N-(6-cyclohexylsulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl)-3-fluorobenzamide

N-(6-cyclohexylsulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl)-3-fluorobenzamide (PubChem CID 35397601) has the molecular formula C22H24FN3O2S and a molecular weight of 413.52 g/mol. Its IUPAC name is N-(6-cyclohexylsulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl)-3-fluorobenzamide.

Molecular Properties

Compound NameN-(6-cyclohexylsulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl)-3-fluorobenzamide
PubChem CID35397601
Molecular FormulaC22H24FN3O2S
Molecular Weight413.52 g/mol
Exact Mass413.16
IUPAC NameN-(6-cyclohexylsulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl)-3-fluorobenzamide
SMILESCn1c(=O)n(C)c2cc(SC3CCCCC3)c(NC(=O)c3cccc(F)c3)cc21
InChIInChI=1S/C22H24FN3O2S/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/h6-8,11-13,16H,3-5,9-10H2,1-2H3,(H,24,27)
InChIKeyAFFALJJBLXWLOR-UHFFFAOYSA-N
XLogP4.69
TPSA56.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.52
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(6-cyclohexylsulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl)-3-fluorobenzamide?
The IUPAC name of N-(6-cyclohexylsulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl)-3-fluorobenzamide (CID 35397601) is N-(6-cyclohexylsulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl)-3-fluorobenzamide.
What is the SMILES notation for N-(6-cyclohexylsulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl)-3-fluorobenzamide?
The canonical SMILES for N-(6-cyclohexylsulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl)-3-fluorobenzamide is Cn1c(=O)n(C)c2cc(SC3CCCCC3)c(NC(=O)c3cccc(F)c3)cc21.
What is the InChIKey of N-(6-cyclohexylsulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl)-3-fluorobenzamide?
The InChIKey is AFFALJJBLXWLOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN3O2S/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/h6-8,11-13,16H,3-5,9-10H2,1-2H3,(H,24,27).
What are the key properties of N-(6-cyclohexylsulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl)-3-fluorobenzamide?
N-(6-cyclohexylsulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl)-3-fluorobenzamide has a molecular weight of 413.52 g/mol, XLogP of 4.69, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-cyclohexylsulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl)-3-fluorobenzamide is sourced from PubChem (CID 35397601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).