6-cyclohexyloxy-2-(3-cyclopentyloxy-4-methoxyphenyl)-5-pyridin-4-ylsulfanyl-1H-benzimidazole

C30H33N3O3S — CID 139820627

IUPAC6-cyclohexyloxy-2-(3-cyclopentyloxy-4-methoxyphenyl)-5-pyridin-4-ylsulfanyl-1H-benzimidazole
SMILESCOc1ccc(-c2nc3cc(Sc4ccncc4)c(OC4CCCCC4)cc3[nH]2)cc1OC1CCCC1
InChIInChI=1S/C30H33N3O3S/c1-34-26-12-11-20(17-27(26)35-21-9-5-6-10-21)30-32-24-18-28(36-22-7-3-2-4-8-22)29(19-25(24)33-30)37-23-13-15-31-16-14-23/h11-19,21-22H,2-10H2,1H3,(H,32,33)
InChIKeyYBJKHQMCMCRZIL-UHFFFAOYSA-N
MW515.68 g/mol
LogP7.82
Rot. Bonds8

About 6-cyclohexyloxy-2-(3-cyclopentyloxy-4-methoxyphenyl)-5-pyridin-4-ylsulfanyl-1H-benzimidazole

6-cyclohexyloxy-2-(3-cyclopentyloxy-4-methoxyphenyl)-5-pyridin-4-ylsulfanyl-1H-benzimidazole (PubChem CID 139820627) has the molecular formula C30H33N3O3S and a molecular weight of 515.68 g/mol. Its IUPAC name is 6-cyclohexyloxy-2-(3-cyclopentyloxy-4-methoxyphenyl)-5-pyridin-4-ylsulfanyl-1H-benzimidazole.

Molecular Properties

Compound Name6-cyclohexyloxy-2-(3-cyclopentyloxy-4-methoxyphenyl)-5-pyridin-4-ylsulfanyl-1H-benzimidazole
PubChem CID139820627
Molecular FormulaC30H33N3O3S
Molecular Weight515.68 g/mol
Exact Mass515.22
IUPAC Name6-cyclohexyloxy-2-(3-cyclopentyloxy-4-methoxyphenyl)-5-pyridin-4-ylsulfanyl-1H-benzimidazole
SMILESCOc1ccc(-c2nc3cc(Sc4ccncc4)c(OC4CCCCC4)cc3[nH]2)cc1OC1CCCC1
InChIInChI=1S/C30H33N3O3S/c1-34-26-12-11-20(17-27(26)35-21-9-5-6-10-21)30-32-24-18-28(36-22-7-3-2-4-8-22)29(19-25(24)33-30)37-23-13-15-31-16-14-23/h11-19,21-22H,2-10H2,1H3,(H,32,33)
InChIKeyYBJKHQMCMCRZIL-UHFFFAOYSA-N
XLogP7.82
TPSA69.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.68
LogP ≤ 57.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-cyclohexyloxy-2-(3-cyclopentyloxy-4-methoxyphenyl)-5-pyridin-4-ylsulfanyl-1H-benzimidazole?
The IUPAC name of 6-cyclohexyloxy-2-(3-cyclopentyloxy-4-methoxyphenyl)-5-pyridin-4-ylsulfanyl-1H-benzimidazole (CID 139820627) is 6-cyclohexyloxy-2-(3-cyclopentyloxy-4-methoxyphenyl)-5-pyridin-4-ylsulfanyl-1H-benzimidazole.
What is the SMILES notation for 6-cyclohexyloxy-2-(3-cyclopentyloxy-4-methoxyphenyl)-5-pyridin-4-ylsulfanyl-1H-benzimidazole?
The canonical SMILES for 6-cyclohexyloxy-2-(3-cyclopentyloxy-4-methoxyphenyl)-5-pyridin-4-ylsulfanyl-1H-benzimidazole is COc1ccc(-c2nc3cc(Sc4ccncc4)c(OC4CCCCC4)cc3[nH]2)cc1OC1CCCC1.
What is the InChIKey of 6-cyclohexyloxy-2-(3-cyclopentyloxy-4-methoxyphenyl)-5-pyridin-4-ylsulfanyl-1H-benzimidazole?
The InChIKey is YBJKHQMCMCRZIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N3O3S/c1-34-26-12-11-20(17-27(26)35-21-9-5-6-10-21)30-32-24-18-28(36-22-7-3-2-4-8-22)29(19-25(24)33-30)37-23-13-15-31-16-14-23/h11-19,21-22H,2-10H2,1H3,(H,32,33).
What are the key properties of 6-cyclohexyloxy-2-(3-cyclopentyloxy-4-methoxyphenyl)-5-pyridin-4-ylsulfanyl-1H-benzimidazole?
6-cyclohexyloxy-2-(3-cyclopentyloxy-4-methoxyphenyl)-5-pyridin-4-ylsulfanyl-1H-benzimidazole has a molecular weight of 515.68 g/mol, XLogP of 7.82, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyclohexyloxy-2-(3-cyclopentyloxy-4-methoxyphenyl)-5-pyridin-4-ylsulfanyl-1H-benzimidazole is sourced from PubChem (CID 139820627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).