1-cyclopentyl-2-[1-(4-methylphenyl)sulfanylpiperidin-4-yl]benzimidazole-5-carboxylic acid;ethane

C27H35N3O2S — CID 142198410

IUPAC1-cyclopentyl-2-[1-(4-methylphenyl)sulfanylpiperidin-4-yl]benzimidazole-5-carboxylic acid;ethane
SMILESCC.Cc1ccc(SN2CCC(c3nc4cc(C(=O)O)ccc4n3C3CCCC3)CC2)cc1
InChIInChI=1S/C25H29N3O2S.C2H6/c1-17-6-9-21(10-7-17)31-27-14-12-18(13-15-27)24-26-22-16-19(25(29)30)8-11-23(22)28(24)20-4-2-3-5-20;1-2/h6-11,16,18,20H,2-5,12-15H2,1H3,(H,29,30);1-2H3
InChIKeyRDMMLKMLDUHQNY-UHFFFAOYSA-N
MW465.66 g/mol
LogP7.07
Rot. Bonds5

About 1-cyclopentyl-2-[1-(4-methylphenyl)sulfanylpiperidin-4-yl]benzimidazole-5-carboxylic acid;ethane

1-cyclopentyl-2-[1-(4-methylphenyl)sulfanylpiperidin-4-yl]benzimidazole-5-carboxylic acid;ethane (PubChem CID 142198410) has the molecular formula C27H35N3O2S and a molecular weight of 465.66 g/mol. Its IUPAC name is 1-cyclopentyl-2-[1-(4-methylphenyl)sulfanylpiperidin-4-yl]benzimidazole-5-carboxylic acid;ethane.

Molecular Properties

Compound Name1-cyclopentyl-2-[1-(4-methylphenyl)sulfanylpiperidin-4-yl]benzimidazole-5-carboxylic acid;ethane
PubChem CID142198410
Molecular FormulaC27H35N3O2S
Molecular Weight465.66 g/mol
Exact Mass465.24
IUPAC Name1-cyclopentyl-2-[1-(4-methylphenyl)sulfanylpiperidin-4-yl]benzimidazole-5-carboxylic acid;ethane
SMILESCC.Cc1ccc(SN2CCC(c3nc4cc(C(=O)O)ccc4n3C3CCCC3)CC2)cc1
InChIInChI=1S/C25H29N3O2S.C2H6/c1-17-6-9-21(10-7-17)31-27-14-12-18(13-15-27)24-26-22-16-19(25(29)30)8-11-23(22)28(24)20-4-2-3-5-20;1-2/h6-11,16,18,20H,2-5,12-15H2,1H3,(H,29,30);1-2H3
InChIKeyRDMMLKMLDUHQNY-UHFFFAOYSA-N
XLogP7.07
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.66
LogP ≤ 57.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(1-benzylpiperidin-4-yl)-1-cyclopentylbenzimidazole-5-carboxylic acid
CID 10179321
1-cyclopentyl-2-[4-[(4-methylphenyl)carbamoyl]phenyl]benzimidazole-5-carboxylic acid
CID 23515819
2-(4-chlorophenyl)-1-cyclopentylbenzimidazole-5-carboxylic acid
CID 23516040
2-[4-(2-carboxyethenyl)phenyl]-1-cyclopentylbenzimidazole-5-carboxylic acid
CID 74058096
2-(3-carboxy-4-hydroxyphenyl)-1-cyclopentylbenzimidazole-5-carboxylic acid
CID 135730670
1-cyclohexyl-2-(5,6,7,8-tetrahydronaphthalen-2-yl)benzimidazole-5-carboxylic acid
CID 68925913
2-methyl-1-(4-methylcyclohexyl)benzimidazole-5-carboxylic acid
CID 43322927
2-cyclobutyl-1-propylbenzimidazole-5-carboxylic acid
CID 82483518
1-cyclopentyl-2-(3-hydroxyphenyl)benzimidazole-5-carboxylic acid
CID 23515705
1-tert-butyl-2-cyclopropylbenzimidazole-5-carboxylic acid
CID 43322785
1-cyclopentyl-2-(3,4-diethoxyphenyl)benzimidazole-5-carboxylic acid
CID 23515674
2-chloro-1-cyclopropylbenzimidazole-5-carboxylic acid
CID 83842368

Frequently Asked Questions

What is the IUPAC name of 1-cyclopentyl-2-[1-(4-methylphenyl)sulfanylpiperidin-4-yl]benzimidazole-5-carboxylic acid;ethane?
The IUPAC name of 1-cyclopentyl-2-[1-(4-methylphenyl)sulfanylpiperidin-4-yl]benzimidazole-5-carboxylic acid;ethane (CID 142198410) is 1-cyclopentyl-2-[1-(4-methylphenyl)sulfanylpiperidin-4-yl]benzimidazole-5-carboxylic acid;ethane.
What is the SMILES notation for 1-cyclopentyl-2-[1-(4-methylphenyl)sulfanylpiperidin-4-yl]benzimidazole-5-carboxylic acid;ethane?
The canonical SMILES for 1-cyclopentyl-2-[1-(4-methylphenyl)sulfanylpiperidin-4-yl]benzimidazole-5-carboxylic acid;ethane is CC.Cc1ccc(SN2CCC(c3nc4cc(C(=O)O)ccc4n3C3CCCC3)CC2)cc1.
What is the InChIKey of 1-cyclopentyl-2-[1-(4-methylphenyl)sulfanylpiperidin-4-yl]benzimidazole-5-carboxylic acid;ethane?
The InChIKey is RDMMLKMLDUHQNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O2S.C2H6/c1-17-6-9-21(10-7-17)31-27-14-12-18(13-15-27)24-26-22-16-19(25(29)30)8-11-23(22)28(24)20-4-2-3-5-20;1-2/h6-11,16,18,20H,2-5,12-15H2,1H3,(H,29,30);1-2H3.
What are the key properties of 1-cyclopentyl-2-[1-(4-methylphenyl)sulfanylpiperidin-4-yl]benzimidazole-5-carboxylic acid;ethane?
1-cyclopentyl-2-[1-(4-methylphenyl)sulfanylpiperidin-4-yl]benzimidazole-5-carboxylic acid;ethane has a molecular weight of 465.66 g/mol, XLogP of 7.07, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopentyl-2-[1-(4-methylphenyl)sulfanylpiperidin-4-yl]benzimidazole-5-carboxylic acid;ethane is sourced from PubChem (CID 142198410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).