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

C23H26FN3O2S — CID 50744195

IUPACN-(6-cyclohexylsulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl)-2-(3-fluorophenyl)acetamide
SMILESCn1c(=O)n(C)c2cc(SC3CCCCC3)c(NC(=O)Cc3cccc(F)c3)cc21
InChIInChI=1S/C23H26FN3O2S/c1-26-19-13-18(25-22(28)12-15-7-6-8-16(24)11-15)21(14-20(19)27(2)23(26)29)30-17-9-4-3-5-10-17/h6-8,11,13-14,17H,3-5,9-10,12H2,1-2H3,(H,25,28)
InChIKeyDFVZILZMUDBEIN-UHFFFAOYSA-N
MW427.55 g/mol
LogP4.62
Rot. Bonds5

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

N-(6-cyclohexylsulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl)-2-(3-fluorophenyl)acetamide (PubChem CID 50744195) has the molecular formula C23H26FN3O2S and a molecular weight of 427.55 g/mol. Its IUPAC name is N-(6-cyclohexylsulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl)-2-(3-fluorophenyl)acetamide.

Molecular Properties

Compound NameN-(6-cyclohexylsulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl)-2-(3-fluorophenyl)acetamide
PubChem CID50744195
Molecular FormulaC23H26FN3O2S
Molecular Weight427.55 g/mol
Exact Mass427.17
IUPAC NameN-(6-cyclohexylsulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl)-2-(3-fluorophenyl)acetamide
SMILESCn1c(=O)n(C)c2cc(SC3CCCCC3)c(NC(=O)Cc3cccc(F)c3)cc21
InChIInChI=1S/C23H26FN3O2S/c1-26-19-13-18(25-22(28)12-15-7-6-8-16(24)11-15)21(14-20(19)27(2)23(26)29)30-17-9-4-3-5-10-17/h6-8,11,13-14,17H,3-5,9-10,12H2,1-2H3,(H,25,28)
InChIKeyDFVZILZMUDBEIN-UHFFFAOYSA-N
XLogP4.62
TPSA56.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.55
LogP ≤ 54.62
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)-2-(3-fluorophenyl)acetamide?
The IUPAC name of N-(6-cyclohexylsulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl)-2-(3-fluorophenyl)acetamide (CID 50744195) is N-(6-cyclohexylsulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl)-2-(3-fluorophenyl)acetamide.
What is the SMILES notation for N-(6-cyclohexylsulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl)-2-(3-fluorophenyl)acetamide?
The canonical SMILES for N-(6-cyclohexylsulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl)-2-(3-fluorophenyl)acetamide is Cn1c(=O)n(C)c2cc(SC3CCCCC3)c(NC(=O)Cc3cccc(F)c3)cc21.
What is the InChIKey of N-(6-cyclohexylsulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl)-2-(3-fluorophenyl)acetamide?
The InChIKey is DFVZILZMUDBEIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FN3O2S/c1-26-19-13-18(25-22(28)12-15-7-6-8-16(24)11-15)21(14-20(19)27(2)23(26)29)30-17-9-4-3-5-10-17/h6-8,11,13-14,17H,3-5,9-10,12H2,1-2H3,(H,25,28).
What are the key properties of N-(6-cyclohexylsulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl)-2-(3-fluorophenyl)acetamide?
N-(6-cyclohexylsulfanyl-1,3-dimethyl-2-oxobenzimidazol-5-yl)-2-(3-fluorophenyl)acetamide has a molecular weight of 427.55 g/mol, XLogP of 4.62, 5 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)-2-(3-fluorophenyl)acetamide is sourced from PubChem (CID 50744195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).