methyl 4-[[1-cyclopentyl-5-(3-methylpiperidin-1-yl)sulfonylbenzimidazol-2-yl]sulfanylmethyl]-3-methoxybenzoate

C28H35N3O5S2 — CID 46098068

IUPACmethyl 4-[[1-cyclopentyl-5-(3-methylpiperidin-1-yl)sulfonylbenzimidazol-2-yl]sulfanylmethyl]-3-methoxybenzoate
SMILESCOC(=O)c1ccc(CSc2nc3cc(S(=O)(=O)N4CCCC(C)C4)ccc3n2C2CCCC2)c(OC)c1
InChIInChI=1S/C28H35N3O5S2/c1-19-7-6-14-30(17-19)38(33,34)23-12-13-25-24(16-23)29-28(31(25)22-8-4-5-9-22)37-18-21-11-10-20(27(32)36-3)15-26(21)35-2/h10-13,15-16,19,22H,4-9,14,17-18H2,1-3H3
InChIKeyCMYNVOYFJGCDRA-UHFFFAOYSA-N
MW557.74 g/mol
LogP5.66
Rot. Bonds8

About methyl 4-[[1-cyclopentyl-5-(3-methylpiperidin-1-yl)sulfonylbenzimidazol-2-yl]sulfanylmethyl]-3-methoxybenzoate

methyl 4-[[1-cyclopentyl-5-(3-methylpiperidin-1-yl)sulfonylbenzimidazol-2-yl]sulfanylmethyl]-3-methoxybenzoate (PubChem CID 46098068) has the molecular formula C28H35N3O5S2 and a molecular weight of 557.74 g/mol. Its IUPAC name is methyl 4-[[1-cyclopentyl-5-(3-methylpiperidin-1-yl)sulfonylbenzimidazol-2-yl]sulfanylmethyl]-3-methoxybenzoate.

Molecular Properties

Compound Namemethyl 4-[[1-cyclopentyl-5-(3-methylpiperidin-1-yl)sulfonylbenzimidazol-2-yl]sulfanylmethyl]-3-methoxybenzoate
PubChem CID46098068
Molecular FormulaC28H35N3O5S2
Molecular Weight557.74 g/mol
Exact Mass557.20
IUPAC Namemethyl 4-[[1-cyclopentyl-5-(3-methylpiperidin-1-yl)sulfonylbenzimidazol-2-yl]sulfanylmethyl]-3-methoxybenzoate
SMILESCOC(=O)c1ccc(CSc2nc3cc(S(=O)(=O)N4CCCC(C)C4)ccc3n2C2CCCC2)c(OC)c1
InChIInChI=1S/C28H35N3O5S2/c1-19-7-6-14-30(17-19)38(33,34)23-12-13-25-24(16-23)29-28(31(25)22-8-4-5-9-22)37-18-21-11-10-20(27(32)36-3)15-26(21)35-2/h10-13,15-16,19,22H,4-9,14,17-18H2,1-3H3
InChIKeyCMYNVOYFJGCDRA-UHFFFAOYSA-N
XLogP5.66
TPSA90.73 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.74
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze methyl 4-[[1-cyclopentyl-5-(3-methylpiperidin-1-yl)sulfonylbenzimidazol-2-yl]sulfanylmethyl]-3-methoxybenzoate with MolForge

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Launch Full Analysis

Related Compounds

methyl 3-[[1-cyclopentyl-5-(3-methylpiperidin-1-yl)sulfonylbenzimidazol-2-yl]sulfanylmethyl]benzoate
CID 46096375
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-5-[(3R)-3-methylpiperidin-1-yl]sulfonyl-2-[(2,3,4-trifluorophenyl)methylsulfanyl]benzimidazole
CID 92819610
ethyl 4-[[1-cyclopentyl-5-[(3R)-3-methylpiperidin-1-yl]sulfonylbenzimidazol-2-yl]sulfanylmethyl]benzoate
CID 98237845
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
1-cyclopentyl-2-[(4-ethoxyphenyl)methylsulfanyl]-5-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzimidazole
CID 92773490
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
1-cyclopentyl-2-[[2-(difluoromethoxy)phenyl]methylsulfanyl]-5-pyrrolidin-1-ylsulfonylbenzimidazole
CID 46096250
1-cyclopentyl-2-[(2-fluoro-3-methylphenyl)methylsulfanyl]-5-pyrrolidin-1-ylsulfonylbenzimidazole
CID 46096203

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[1-cyclopentyl-5-(3-methylpiperidin-1-yl)sulfonylbenzimidazol-2-yl]sulfanylmethyl]-3-methoxybenzoate?
The IUPAC name of methyl 4-[[1-cyclopentyl-5-(3-methylpiperidin-1-yl)sulfonylbenzimidazol-2-yl]sulfanylmethyl]-3-methoxybenzoate (CID 46098068) is methyl 4-[[1-cyclopentyl-5-(3-methylpiperidin-1-yl)sulfonylbenzimidazol-2-yl]sulfanylmethyl]-3-methoxybenzoate.
What is the SMILES notation for methyl 4-[[1-cyclopentyl-5-(3-methylpiperidin-1-yl)sulfonylbenzimidazol-2-yl]sulfanylmethyl]-3-methoxybenzoate?
The canonical SMILES for methyl 4-[[1-cyclopentyl-5-(3-methylpiperidin-1-yl)sulfonylbenzimidazol-2-yl]sulfanylmethyl]-3-methoxybenzoate is COC(=O)c1ccc(CSc2nc3cc(S(=O)(=O)N4CCCC(C)C4)ccc3n2C2CCCC2)c(OC)c1.
What is the InChIKey of methyl 4-[[1-cyclopentyl-5-(3-methylpiperidin-1-yl)sulfonylbenzimidazol-2-yl]sulfanylmethyl]-3-methoxybenzoate?
The InChIKey is CMYNVOYFJGCDRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N3O5S2/c1-19-7-6-14-30(17-19)38(33,34)23-12-13-25-24(16-23)29-28(31(25)22-8-4-5-9-22)37-18-21-11-10-20(27(32)36-3)15-26(21)35-2/h10-13,15-16,19,22H,4-9,14,17-18H2,1-3H3.
What are the key properties of methyl 4-[[1-cyclopentyl-5-(3-methylpiperidin-1-yl)sulfonylbenzimidazol-2-yl]sulfanylmethyl]-3-methoxybenzoate?
methyl 4-[[1-cyclopentyl-5-(3-methylpiperidin-1-yl)sulfonylbenzimidazol-2-yl]sulfanylmethyl]-3-methoxybenzoate has a molecular weight of 557.74 g/mol, XLogP of 5.66, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[1-cyclopentyl-5-(3-methylpiperidin-1-yl)sulfonylbenzimidazol-2-yl]sulfanylmethyl]-3-methoxybenzoate is sourced from PubChem (CID 46098068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).