methyl 3-[[1-cyclopentyl-5-(3-methylpiperidin-1-yl)sulfonylbenzimidazol-2-yl]sulfanylmethyl]benzoate

C27H33N3O4S2 — CID 46096375

IUPACmethyl 3-[[1-cyclopentyl-5-(3-methylpiperidin-1-yl)sulfonylbenzimidazol-2-yl]sulfanylmethyl]benzoate
SMILESCOC(=O)c1cccc(CSc2nc3cc(S(=O)(=O)N4CCCC(C)C4)ccc3n2C2CCCC2)c1
InChIInChI=1S/C27H33N3O4S2/c1-19-7-6-14-29(17-19)36(32,33)23-12-13-25-24(16-23)28-27(30(25)22-10-3-4-11-22)35-18-20-8-5-9-21(15-20)26(31)34-2/h5,8-9,12-13,15-16,19,22H,3-4,6-7,10-11,14,17-18H2,1-2H3
InChIKeyUAZOLMCKDUHSEF-UHFFFAOYSA-N
MW527.71 g/mol
LogP5.65
Rot. Bonds7

About methyl 3-[[1-cyclopentyl-5-(3-methylpiperidin-1-yl)sulfonylbenzimidazol-2-yl]sulfanylmethyl]benzoate

methyl 3-[[1-cyclopentyl-5-(3-methylpiperidin-1-yl)sulfonylbenzimidazol-2-yl]sulfanylmethyl]benzoate (PubChem CID 46096375) has the molecular formula C27H33N3O4S2 and a molecular weight of 527.71 g/mol. Its IUPAC name is methyl 3-[[1-cyclopentyl-5-(3-methylpiperidin-1-yl)sulfonylbenzimidazol-2-yl]sulfanylmethyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[[1-cyclopentyl-5-(3-methylpiperidin-1-yl)sulfonylbenzimidazol-2-yl]sulfanylmethyl]benzoate
PubChem CID46096375
Molecular FormulaC27H33N3O4S2
Molecular Weight527.71 g/mol
Exact Mass527.19
IUPAC Namemethyl 3-[[1-cyclopentyl-5-(3-methylpiperidin-1-yl)sulfonylbenzimidazol-2-yl]sulfanylmethyl]benzoate
SMILESCOC(=O)c1cccc(CSc2nc3cc(S(=O)(=O)N4CCCC(C)C4)ccc3n2C2CCCC2)c1
InChIInChI=1S/C27H33N3O4S2/c1-19-7-6-14-29(17-19)36(32,33)23-12-13-25-24(16-23)28-27(30(25)22-10-3-4-11-22)35-18-20-8-5-9-21(15-20)26(31)34-2/h5,8-9,12-13,15-16,19,22H,3-4,6-7,10-11,14,17-18H2,1-2H3
InChIKeyUAZOLMCKDUHSEF-UHFFFAOYSA-N
XLogP5.65
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.71
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 3-[[1-cyclopentyl-5-(3-methylpiperidin-1-yl)sulfonylbenzimidazol-2-yl]sulfanylmethyl]benzoate with MolForge

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Launch Full Analysis

Related Compounds

methyl 4-[[1-cyclopentyl-5-(3-methylpiperidin-1-yl)sulfonylbenzimidazol-2-yl]sulfanylmethyl]-3-methoxybenzoate
CID 46098068
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-(3-ethoxypropyl)-5-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzimidazol-2-yl]sulfanylmethyl]benzoate
CID 98182564
ethyl 4-[[1-cyclopentyl-5-[(3R)-3-methylpiperidin-1-yl]sulfonylbenzimidazol-2-yl]sulfanylmethyl]benzoate
CID 98237845
1-cyclopentyl-2-[(4-ethoxyphenyl)methylsulfanyl]-5-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzimidazole
CID 92773490
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
2-[(3-chloro-2-fluorophenyl)methylsulfanyl]-1-cyclopentyl-5-(3-methylpiperidin-1-yl)sulfonylbenzimidazole
CID 46096372
methyl 3-methoxy-4-[[5-[(3R)-3-methylpiperidin-1-yl]sulfonyl-1-[[(2S)-oxolan-2-yl]methyl]benzimidazol-2-yl]sulfanylmethyl]benzoate
CID 98404879
1-cyclopentyl-2-[(3,5-difluorophenyl)methylsulfanyl]-5-pyrrolidin-1-ylsulfonylbenzimidazole
CID 46096195
2-[(3-bromophenyl)methylsulfanyl]-5-[(3S)-3-methylpiperidin-1-yl]sulfonyl-1-[[(2S)-oxolan-2-yl]methyl]benzimidazole
CID 98341542

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[1-cyclopentyl-5-(3-methylpiperidin-1-yl)sulfonylbenzimidazol-2-yl]sulfanylmethyl]benzoate?
The IUPAC name of methyl 3-[[1-cyclopentyl-5-(3-methylpiperidin-1-yl)sulfonylbenzimidazol-2-yl]sulfanylmethyl]benzoate (CID 46096375) is methyl 3-[[1-cyclopentyl-5-(3-methylpiperidin-1-yl)sulfonylbenzimidazol-2-yl]sulfanylmethyl]benzoate.
What is the SMILES notation for methyl 3-[[1-cyclopentyl-5-(3-methylpiperidin-1-yl)sulfonylbenzimidazol-2-yl]sulfanylmethyl]benzoate?
The canonical SMILES for methyl 3-[[1-cyclopentyl-5-(3-methylpiperidin-1-yl)sulfonylbenzimidazol-2-yl]sulfanylmethyl]benzoate is COC(=O)c1cccc(CSc2nc3cc(S(=O)(=O)N4CCCC(C)C4)ccc3n2C2CCCC2)c1.
What is the InChIKey of methyl 3-[[1-cyclopentyl-5-(3-methylpiperidin-1-yl)sulfonylbenzimidazol-2-yl]sulfanylmethyl]benzoate?
The InChIKey is UAZOLMCKDUHSEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N3O4S2/c1-19-7-6-14-29(17-19)36(32,33)23-12-13-25-24(16-23)28-27(30(25)22-10-3-4-11-22)35-18-20-8-5-9-21(15-20)26(31)34-2/h5,8-9,12-13,15-16,19,22H,3-4,6-7,10-11,14,17-18H2,1-2H3.
What are the key properties of methyl 3-[[1-cyclopentyl-5-(3-methylpiperidin-1-yl)sulfonylbenzimidazol-2-yl]sulfanylmethyl]benzoate?
methyl 3-[[1-cyclopentyl-5-(3-methylpiperidin-1-yl)sulfonylbenzimidazol-2-yl]sulfanylmethyl]benzoate has a molecular weight of 527.71 g/mol, XLogP of 5.65, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[1-cyclopentyl-5-(3-methylpiperidin-1-yl)sulfonylbenzimidazol-2-yl]sulfanylmethyl]benzoate is sourced from PubChem (CID 46096375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).