1-cyclopentyl-2-[(3-methylphenyl)methylsulfanyl]-5-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzimidazole

C26H33N3O2S2 — CID 92772895

IUPAC1-cyclopentyl-2-[(3-methylphenyl)methylsulfanyl]-5-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzimidazole
SMILESCc1cccc(CSc2nc3cc(S(=O)(=O)N4CCC[C@H](C)C4)ccc3n2C2CCCC2)c1
InChIInChI=1S/C26H33N3O2S2/c1-19-7-5-9-21(15-19)18-32-26-27-24-16-23(33(30,31)28-14-6-8-20(2)17-28)12-13-25(24)29(26)22-10-3-4-11-22/h5,7,9,12-13,15-16,20,22H,3-4,6,8,10-11,14,17-18H2,1-2H3/t20-/m0/s1
InChIKeyCJGKETAVNNLZEO-FQEVSTJZSA-N
MW483.70 g/mol
LogP6.17
Rot. Bonds6

About 1-cyclopentyl-2-[(3-methylphenyl)methylsulfanyl]-5-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzimidazole

1-cyclopentyl-2-[(3-methylphenyl)methylsulfanyl]-5-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzimidazole (PubChem CID 92772895) has the molecular formula C26H33N3O2S2 and a molecular weight of 483.70 g/mol. Its IUPAC name is 1-cyclopentyl-2-[(3-methylphenyl)methylsulfanyl]-5-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzimidazole.

Molecular Properties

Compound Name1-cyclopentyl-2-[(3-methylphenyl)methylsulfanyl]-5-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzimidazole
PubChem CID92772895
Molecular FormulaC26H33N3O2S2
Molecular Weight483.70 g/mol
Exact Mass483.20
IUPAC Name1-cyclopentyl-2-[(3-methylphenyl)methylsulfanyl]-5-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzimidazole
SMILESCc1cccc(CSc2nc3cc(S(=O)(=O)N4CCC[C@H](C)C4)ccc3n2C2CCCC2)c1
InChIInChI=1S/C26H33N3O2S2/c1-19-7-5-9-21(15-19)18-32-26-27-24-16-23(33(30,31)28-14-6-8-20(2)17-28)12-13-25(24)29(26)22-10-3-4-11-22/h5,7,9,12-13,15-16,20,22H,3-4,6,8,10-11,14,17-18H2,1-2H3/t20-/m0/s1
InChIKeyCJGKETAVNNLZEO-FQEVSTJZSA-N
XLogP6.17
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.70
LogP ≤ 56.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(3-bromophenyl)methylsulfanyl]-1-cyclopentyl-5-[(3R)-3-methylpiperidin-1-yl]sulfonylbenzimidazole
CID 98341470
methyl 3-[[1-cyclopentyl-5-(3-methylpiperidin-1-yl)sulfonylbenzimidazol-2-yl]sulfanylmethyl]benzoate
CID 46096375
1-cyclopentyl-2-[(4-ethoxyphenyl)methylsulfanyl]-5-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzimidazole
CID 92773490
ethyl 4-[[1-cyclopentyl-5-[(3R)-3-methylpiperidin-1-yl]sulfonylbenzimidazol-2-yl]sulfanylmethyl]benzoate
CID 98237845
2-[(3-chloro-2-fluorophenyl)methylsulfanyl]-1-cyclopentyl-5-(3-methylpiperidin-1-yl)sulfonylbenzimidazole
CID 46096372
1-cyclopentyl-5-(3-methylpiperidin-1-yl)sulfonyl-2-[(2,3,4,5-tetrafluorophenyl)methylsulfanyl]benzimidazole
CID 46096413
1-cyclopentyl-5-[(3R)-3-methylpiperidin-1-yl]sulfonyl-2-[(2,3,4-trifluorophenyl)methylsulfanyl]benzimidazole
CID 92819610
1-cyclopentyl-2-[(3,5-difluorophenyl)methylsulfanyl]-5-pyrrolidin-1-ylsulfonylbenzimidazole
CID 46096195
methyl 4-[[1-cyclopentyl-5-(3-methylpiperidin-1-yl)sulfonylbenzimidazol-2-yl]sulfanylmethyl]-3-methoxybenzoate
CID 46098068
1-cyclopentyl-2-[(2-fluoro-3-methylphenyl)methylsulfanyl]-5-pyrrolidin-1-ylsulfonylbenzimidazole
CID 46096203
2-[(3-bromophenyl)methylsulfanyl]-5-[(3S)-3-methylpiperidin-1-yl]sulfonyl-1-[[(2S)-oxolan-2-yl]methyl]benzimidazole
CID 98341542
2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1-cyclopentyl-5-pyrrolidin-1-ylsulfonylbenzimidazole
CID 46096196

Frequently Asked Questions

What is the IUPAC name of 1-cyclopentyl-2-[(3-methylphenyl)methylsulfanyl]-5-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzimidazole?
The IUPAC name of 1-cyclopentyl-2-[(3-methylphenyl)methylsulfanyl]-5-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzimidazole (CID 92772895) is 1-cyclopentyl-2-[(3-methylphenyl)methylsulfanyl]-5-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzimidazole.
What is the SMILES notation for 1-cyclopentyl-2-[(3-methylphenyl)methylsulfanyl]-5-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzimidazole?
The canonical SMILES for 1-cyclopentyl-2-[(3-methylphenyl)methylsulfanyl]-5-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzimidazole is Cc1cccc(CSc2nc3cc(S(=O)(=O)N4CCC[C@H](C)C4)ccc3n2C2CCCC2)c1.
What is the InChIKey of 1-cyclopentyl-2-[(3-methylphenyl)methylsulfanyl]-5-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzimidazole?
The InChIKey is CJGKETAVNNLZEO-FQEVSTJZSA-N. The full InChI is InChI=1S/C26H33N3O2S2/c1-19-7-5-9-21(15-19)18-32-26-27-24-16-23(33(30,31)28-14-6-8-20(2)17-28)12-13-25(24)29(26)22-10-3-4-11-22/h5,7,9,12-13,15-16,20,22H,3-4,6,8,10-11,14,17-18H2,1-2H3/t20-/m0/s1.
What are the key properties of 1-cyclopentyl-2-[(3-methylphenyl)methylsulfanyl]-5-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzimidazole?
1-cyclopentyl-2-[(3-methylphenyl)methylsulfanyl]-5-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzimidazole has a molecular weight of 483.70 g/mol, XLogP of 6.17, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopentyl-2-[(3-methylphenyl)methylsulfanyl]-5-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzimidazole is sourced from PubChem (CID 92772895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).