1-cyclopentyl-2-[(4-ethoxyphenyl)methylsulfanyl]-5-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzimidazole

C27H35N3O3S2 — CID 92773490

IUPAC1-cyclopentyl-2-[(4-ethoxyphenyl)methylsulfanyl]-5-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzimidazole
SMILESCCOc1ccc(CSc2nc3cc(S(=O)(=O)N4CCC[C@H](C)C4)ccc3n2C2CCCC2)cc1
InChIInChI=1S/C27H35N3O3S2/c1-3-33-23-12-10-21(11-13-23)19-34-27-28-25-17-24(35(31,32)29-16-6-7-20(2)18-29)14-15-26(25)30(27)22-8-4-5-9-22/h10-15,17,20,22H,3-9,16,18-19H2,1-2H3/t20-/m0/s1
InChIKeyJUMYDFGWTRXDLS-FQEVSTJZSA-N
MW513.73 g/mol
LogP6.26
Rot. Bonds8

About 1-cyclopentyl-2-[(4-ethoxyphenyl)methylsulfanyl]-5-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzimidazole

1-cyclopentyl-2-[(4-ethoxyphenyl)methylsulfanyl]-5-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzimidazole (PubChem CID 92773490) has the molecular formula C27H35N3O3S2 and a molecular weight of 513.73 g/mol. Its IUPAC name is 1-cyclopentyl-2-[(4-ethoxyphenyl)methylsulfanyl]-5-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzimidazole.

Molecular Properties

Compound Name1-cyclopentyl-2-[(4-ethoxyphenyl)methylsulfanyl]-5-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzimidazole
PubChem CID92773490
Molecular FormulaC27H35N3O3S2
Molecular Weight513.73 g/mol
Exact Mass513.21
IUPAC Name1-cyclopentyl-2-[(4-ethoxyphenyl)methylsulfanyl]-5-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzimidazole
SMILESCCOc1ccc(CSc2nc3cc(S(=O)(=O)N4CCC[C@H](C)C4)ccc3n2C2CCCC2)cc1
InChIInChI=1S/C27H35N3O3S2/c1-3-33-23-12-10-21(11-13-23)19-34-27-28-25-17-24(35(31,32)29-16-6-7-20(2)18-29)14-15-26(25)30(27)22-8-4-5-9-22/h10-15,17,20,22H,3-9,16,18-19H2,1-2H3/t20-/m0/s1
InChIKeyJUMYDFGWTRXDLS-FQEVSTJZSA-N
XLogP6.26
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.73
LogP ≤ 56.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-cyclopentyl-2-[(4-ethoxyphenyl)methylsulfanyl]-5-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzimidazole with MolForge

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Related Compounds

ethyl 4-[[1-cyclopentyl-5-[(3R)-3-methylpiperidin-1-yl]sulfonylbenzimidazol-2-yl]sulfanylmethyl]benzoate
CID 98237845
2-[(4-ethoxyphenyl)methylsulfanyl]-1-(3-ethoxypropyl)-5-(3-methylpiperidin-1-yl)sulfonylbenzimidazole
CID 46096457
1-cyclopentyl-2-[(3-methylphenyl)methylsulfanyl]-5-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzimidazole
CID 92772895
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-5-[(3R)-3-methylpiperidin-1-yl]sulfonyl-2-[(2,3,4-trifluorophenyl)methylsulfanyl]benzimidazole
CID 92819610
1-cyclopentyl-5-(3-methylpiperidin-1-yl)sulfonyl-2-[(2,3,4,5-tetrafluorophenyl)methylsulfanyl]benzimidazole
CID 46096413
N-butyl-1-cyclopentyl-2-[(4-ethoxyphenyl)methylsulfanyl]-N-methylbenzimidazole-5-sulfonamide
CID 46096459
4-[[1-(3-ethoxypropyl)-5-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzimidazol-2-yl]sulfanylmethyl]benzonitrile
CID 92773322
methyl 4-[[1-cyclopentyl-5-(3-methylpiperidin-1-yl)sulfonylbenzimidazol-2-yl]sulfanylmethyl]-3-methoxybenzoate
CID 46098068
2-[(3-chloro-2-fluorophenyl)methylsulfanyl]-1-cyclopentyl-5-(3-methylpiperidin-1-yl)sulfonylbenzimidazole
CID 46096372
1-cyclopentyl-2-[(3,5-difluorophenyl)methylsulfanyl]-5-pyrrolidin-1-ylsulfonylbenzimidazole
CID 46096195

Frequently Asked Questions

What is the IUPAC name of 1-cyclopentyl-2-[(4-ethoxyphenyl)methylsulfanyl]-5-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzimidazole?
The IUPAC name of 1-cyclopentyl-2-[(4-ethoxyphenyl)methylsulfanyl]-5-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzimidazole (CID 92773490) is 1-cyclopentyl-2-[(4-ethoxyphenyl)methylsulfanyl]-5-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzimidazole.
What is the SMILES notation for 1-cyclopentyl-2-[(4-ethoxyphenyl)methylsulfanyl]-5-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzimidazole?
The canonical SMILES for 1-cyclopentyl-2-[(4-ethoxyphenyl)methylsulfanyl]-5-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzimidazole is CCOc1ccc(CSc2nc3cc(S(=O)(=O)N4CCC[C@H](C)C4)ccc3n2C2CCCC2)cc1.
What is the InChIKey of 1-cyclopentyl-2-[(4-ethoxyphenyl)methylsulfanyl]-5-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzimidazole?
The InChIKey is JUMYDFGWTRXDLS-FQEVSTJZSA-N. The full InChI is InChI=1S/C27H35N3O3S2/c1-3-33-23-12-10-21(11-13-23)19-34-27-28-25-17-24(35(31,32)29-16-6-7-20(2)18-29)14-15-26(25)30(27)22-8-4-5-9-22/h10-15,17,20,22H,3-9,16,18-19H2,1-2H3/t20-/m0/s1.
What are the key properties of 1-cyclopentyl-2-[(4-ethoxyphenyl)methylsulfanyl]-5-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzimidazole?
1-cyclopentyl-2-[(4-ethoxyphenyl)methylsulfanyl]-5-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzimidazole has a molecular weight of 513.73 g/mol, XLogP of 6.26, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopentyl-2-[(4-ethoxyphenyl)methylsulfanyl]-5-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzimidazole is sourced from PubChem (CID 92773490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).