4-(6-cyclohexyloxy-5-pyridin-4-ylsulfanyl-1H-benzimidazol-2-yl)benzonitrile

C25H22N4OS — CID 139820674

IUPAC4-(6-cyclohexyloxy-5-pyridin-4-ylsulfanyl-1H-benzimidazol-2-yl)benzonitrile
SMILESN#Cc1ccc(-c2nc3cc(Sc4ccncc4)c(OC4CCCCC4)cc3[nH]2)cc1
InChIInChI=1S/C25H22N4OS/c26-16-17-6-8-18(9-7-17)25-28-21-14-23(30-19-4-2-1-3-5-19)24(15-22(21)29-25)31-20-10-12-27-13-11-20/h6-15,19H,1-5H2,(H,28,29)
InChIKeyALUIITZDFGGYPZ-UHFFFAOYSA-N
MW426.55 g/mol
LogP6.36
Rot. Bonds5

About 4-(6-cyclohexyloxy-5-pyridin-4-ylsulfanyl-1H-benzimidazol-2-yl)benzonitrile

4-(6-cyclohexyloxy-5-pyridin-4-ylsulfanyl-1H-benzimidazol-2-yl)benzonitrile (PubChem CID 139820674) has the molecular formula C25H22N4OS and a molecular weight of 426.55 g/mol. Its IUPAC name is 4-(6-cyclohexyloxy-5-pyridin-4-ylsulfanyl-1H-benzimidazol-2-yl)benzonitrile.

Molecular Properties

Compound Name4-(6-cyclohexyloxy-5-pyridin-4-ylsulfanyl-1H-benzimidazol-2-yl)benzonitrile
PubChem CID139820674
Molecular FormulaC25H22N4OS
Molecular Weight426.55 g/mol
Exact Mass426.15
IUPAC Name4-(6-cyclohexyloxy-5-pyridin-4-ylsulfanyl-1H-benzimidazol-2-yl)benzonitrile
SMILESN#Cc1ccc(-c2nc3cc(Sc4ccncc4)c(OC4CCCCC4)cc3[nH]2)cc1
InChIInChI=1S/C25H22N4OS/c26-16-17-6-8-18(9-7-17)25-28-21-14-23(30-19-4-2-1-3-5-19)24(15-22(21)29-25)31-20-10-12-27-13-11-20/h6-15,19H,1-5H2,(H,28,29)
InChIKeyALUIITZDFGGYPZ-UHFFFAOYSA-N
XLogP6.36
TPSA74.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.55
LogP ≤ 56.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(6-methoxy-1H-benzimidazol-2-yl)-5-(4-methylsulfonylphenyl)pyrazin-2-amine
CID 67433423
1-methyl-5-[2-(5-phenyl-1H-imidazol-2-yl)pyridin-4-yl]oxy-N-[4-(trifluoromethylsulfanyl)phenyl]benzimidazol-2-amine
CID 16064749
6-pyridin-4-ylsulfanyl-2-[[3-(trifluoromethyl)phenoxy]methyl]-1H-benzimidazole
CID 21834296
5-[2-[6-(2-methoxyethoxy)-1H-benzimidazol-2-yl]pyridin-4-yl]oxy-1-methyl-N-[3-(trifluoromethylsulfanyl)phenyl]benzimidazol-2-amine
CID 22040814
2-[[6-(4-ethylsulfonylphenoxy)-2-pyrazin-2-yl-1H-benzimidazol-5-yl]oxy]-3-fluorobenzonitrile
CID 23145627
2-[(4-butylsulfanyl-3,5-dimethyl-2-pyridinyl)methylsulfanyl]-6-(2,2,2-trifluoroethoxy)-1H-benzimidazole
CID 53685936
2-[[4-[(2-fluorophenyl)methylsulfanyl]-3,5-dimethyl-2-pyridinyl]methylsulfanyl]-6-(2,2,2-trifluoroethoxy)-1H-benzimidazole
CID 53687633
2-[(3-methyl-4-prop-2-enylsulfanyl-2-pyridinyl)methylsulfanyl]-6-(2,2,2-trifluoroethoxy)-1H-benzimidazole
CID 53710447
2-[[4-[(4-fluorophenyl)methylsulfanyl]-3,5-dimethyl-2-pyridinyl]methylsulfanyl]-6-(2,2,2-trifluoroethoxy)-1H-benzimidazole
CID 53770830
2-[(4-cyclohexylsulfanyl-3-methyl-2-pyridinyl)methylsulfanyl]-6-(2,2,2-trifluoroethoxy)-1H-benzimidazole
CID 53784990
2-[[4-[(4-fluorophenyl)methylsulfanyl]-2-pyridinyl]methylsulfanyl]-6-(2,2,2-trifluoroethoxy)-1H-benzimidazole
CID 53882992
2-[[4-[(2-fluorophenyl)methylsulfanyl]-2-pyridinyl]methylsulfanyl]-6-(2,2,2-trifluoroethoxy)-1H-benzimidazole
CID 53953489

Frequently Asked Questions

What is the IUPAC name of 4-(6-cyclohexyloxy-5-pyridin-4-ylsulfanyl-1H-benzimidazol-2-yl)benzonitrile?
The IUPAC name of 4-(6-cyclohexyloxy-5-pyridin-4-ylsulfanyl-1H-benzimidazol-2-yl)benzonitrile (CID 139820674) is 4-(6-cyclohexyloxy-5-pyridin-4-ylsulfanyl-1H-benzimidazol-2-yl)benzonitrile.
What is the SMILES notation for 4-(6-cyclohexyloxy-5-pyridin-4-ylsulfanyl-1H-benzimidazol-2-yl)benzonitrile?
The canonical SMILES for 4-(6-cyclohexyloxy-5-pyridin-4-ylsulfanyl-1H-benzimidazol-2-yl)benzonitrile is N#Cc1ccc(-c2nc3cc(Sc4ccncc4)c(OC4CCCCC4)cc3[nH]2)cc1.
What is the InChIKey of 4-(6-cyclohexyloxy-5-pyridin-4-ylsulfanyl-1H-benzimidazol-2-yl)benzonitrile?
The InChIKey is ALUIITZDFGGYPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N4OS/c26-16-17-6-8-18(9-7-17)25-28-21-14-23(30-19-4-2-1-3-5-19)24(15-22(21)29-25)31-20-10-12-27-13-11-20/h6-15,19H,1-5H2,(H,28,29).
What are the key properties of 4-(6-cyclohexyloxy-5-pyridin-4-ylsulfanyl-1H-benzimidazol-2-yl)benzonitrile?
4-(6-cyclohexyloxy-5-pyridin-4-ylsulfanyl-1H-benzimidazol-2-yl)benzonitrile has a molecular weight of 426.55 g/mol, XLogP of 6.36, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-cyclohexyloxy-5-pyridin-4-ylsulfanyl-1H-benzimidazol-2-yl)benzonitrile is sourced from PubChem (CID 139820674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).