methyl 3-methoxy-4-[[5-[(3R)-3-methylpiperidin-1-yl]sulfonyl-1-[[(2S)-oxolan-2-yl]methyl]benzimidazol-2-yl]sulfanylmethyl]benzoate

C28H35N3O6S2 — CID 98404879

IUPACmethyl 3-methoxy-4-[[5-[(3R)-3-methylpiperidin-1-yl]sulfonyl-1-[[(2S)-oxolan-2-yl]methyl]benzimidazol-2-yl]sulfanylmethyl]benzoate
SMILESCOC(=O)c1ccc(CSc2nc3cc(S(=O)(=O)N4CCC[C@@H](C)C4)ccc3n2C[C@@H]2CCCO2)c(OC)c1
InChIInChI=1S/C28H35N3O6S2/c1-19-6-4-12-30(16-19)39(33,34)23-10-11-25-24(15-23)29-28(31(25)17-22-7-5-13-37-22)38-18-21-9-8-20(27(32)36-3)14-26(21)35-2/h8-11,14-15,19,22H,4-7,12-13,16-18H2,1-3H3/t19-,22+/m1/s1
InChIKeyWMHQVBIYIOUZSA-KNQAVFIVSA-N
MW573.74 g/mol
LogP4.72
Rot. Bonds9

About methyl 3-methoxy-4-[[5-[(3R)-3-methylpiperidin-1-yl]sulfonyl-1-[[(2S)-oxolan-2-yl]methyl]benzimidazol-2-yl]sulfanylmethyl]benzoate

methyl 3-methoxy-4-[[5-[(3R)-3-methylpiperidin-1-yl]sulfonyl-1-[[(2S)-oxolan-2-yl]methyl]benzimidazol-2-yl]sulfanylmethyl]benzoate (PubChem CID 98404879) has the molecular formula C28H35N3O6S2 and a molecular weight of 573.74 g/mol. Its IUPAC name is methyl 3-methoxy-4-[[5-[(3R)-3-methylpiperidin-1-yl]sulfonyl-1-[[(2S)-oxolan-2-yl]methyl]benzimidazol-2-yl]sulfanylmethyl]benzoate.

Molecular Properties

Compound Namemethyl 3-methoxy-4-[[5-[(3R)-3-methylpiperidin-1-yl]sulfonyl-1-[[(2S)-oxolan-2-yl]methyl]benzimidazol-2-yl]sulfanylmethyl]benzoate
PubChem CID98404879
Molecular FormulaC28H35N3O6S2
Molecular Weight573.74 g/mol
Exact Mass573.20
IUPAC Namemethyl 3-methoxy-4-[[5-[(3R)-3-methylpiperidin-1-yl]sulfonyl-1-[[(2S)-oxolan-2-yl]methyl]benzimidazol-2-yl]sulfanylmethyl]benzoate
SMILESCOC(=O)c1ccc(CSc2nc3cc(S(=O)(=O)N4CCC[C@@H](C)C4)ccc3n2C[C@@H]2CCCO2)c(OC)c1
InChIInChI=1S/C28H35N3O6S2/c1-19-6-4-12-30(16-19)39(33,34)23-10-11-25-24(15-23)29-28(31(25)17-22-7-5-13-37-22)38-18-21-9-8-20(27(32)36-3)14-26(21)35-2/h8-11,14-15,19,22H,4-7,12-13,16-18H2,1-3H3/t19-,22+/m1/s1
InChIKeyWMHQVBIYIOUZSA-KNQAVFIVSA-N
XLogP4.72
TPSA99.96 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.74
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze methyl 3-methoxy-4-[[5-[(3R)-3-methylpiperidin-1-yl]sulfonyl-1-[[(2S)-oxolan-2-yl]methyl]benzimidazol-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
2-[(2,4-difluorophenyl)methylsulfanyl]-5-[(3R)-3-methylpiperidin-1-yl]sulfonyl-1-[[(2S)-oxolan-2-yl]methyl]benzimidazole
CID 92818935
2-[(5-fluoro-2-methylphenyl)methylsulfanyl]-5-[(3S)-3-methylpiperidin-1-yl]sulfonyl-1-[[(2S)-oxolan-2-yl]methyl]benzimidazole
CID 92818841
2-[(2-fluoro-3-methylphenyl)methylsulfanyl]-5-[(3R)-3-methylpiperidin-1-yl]sulfonyl-1-[[(2R)-oxolan-2-yl]methyl]benzimidazole
CID 129424410
2-[(3-chloro-2-fluorophenyl)methylsulfanyl]-5-(3-methylpiperidin-1-yl)sulfonyl-1-(oxolan-2-ylmethyl)benzimidazole
CID 46096180
2-[(2,3-difluorophenyl)methylsulfanyl]-5-[(3S)-3-methylpiperidin-1-yl]sulfonyl-1-[[(2S)-oxolan-2-yl]methyl]benzimidazole
CID 92819003
5-(3-methylpiperidin-1-yl)sulfonyl-1-(oxolan-2-ylmethyl)-2-[(2,4,6-trifluorophenyl)methylsulfanyl]benzimidazole
CID 46096087
2-[(3,5-difluorophenyl)methylsulfanyl]-5-[(3R)-3-methylpiperidin-1-yl]sulfonyl-1-[[(2R)-oxolan-2-yl]methyl]benzimidazole
CID 129424450
2-[(4-bromophenyl)methylsulfanyl]-5-[(3R)-3-methylpiperidin-1-yl]sulfonyl-1-[[(2R)-oxolan-2-yl]methyl]benzimidazole
CID 129424295
2-[(4-chlorophenyl)methylsulfanyl]-5-[(3S)-3-methylpiperidin-1-yl]sulfonyl-1-[[(2S)-oxolan-2-yl]methyl]benzimidazole
CID 92773514
2-[(4-fluorophenyl)methylsulfanyl]-5-[(3S)-3-methylpiperidin-1-yl]sulfonyl-1-[[(2R)-oxolan-2-yl]methyl]benzimidazole
CID 129424245
2-[(4-chlorophenyl)methylsulfanyl]-5-(3-methylpiperidin-1-yl)sulfonyl-1-(oxolan-2-ylmethyl)benzimidazole
CID 46096240

Frequently Asked Questions

What is the IUPAC name of methyl 3-methoxy-4-[[5-[(3R)-3-methylpiperidin-1-yl]sulfonyl-1-[[(2S)-oxolan-2-yl]methyl]benzimidazol-2-yl]sulfanylmethyl]benzoate?
The IUPAC name of methyl 3-methoxy-4-[[5-[(3R)-3-methylpiperidin-1-yl]sulfonyl-1-[[(2S)-oxolan-2-yl]methyl]benzimidazol-2-yl]sulfanylmethyl]benzoate (CID 98404879) is methyl 3-methoxy-4-[[5-[(3R)-3-methylpiperidin-1-yl]sulfonyl-1-[[(2S)-oxolan-2-yl]methyl]benzimidazol-2-yl]sulfanylmethyl]benzoate.
What is the SMILES notation for methyl 3-methoxy-4-[[5-[(3R)-3-methylpiperidin-1-yl]sulfonyl-1-[[(2S)-oxolan-2-yl]methyl]benzimidazol-2-yl]sulfanylmethyl]benzoate?
The canonical SMILES for methyl 3-methoxy-4-[[5-[(3R)-3-methylpiperidin-1-yl]sulfonyl-1-[[(2S)-oxolan-2-yl]methyl]benzimidazol-2-yl]sulfanylmethyl]benzoate is COC(=O)c1ccc(CSc2nc3cc(S(=O)(=O)N4CCC[C@@H](C)C4)ccc3n2C[C@@H]2CCCO2)c(OC)c1.
What is the InChIKey of methyl 3-methoxy-4-[[5-[(3R)-3-methylpiperidin-1-yl]sulfonyl-1-[[(2S)-oxolan-2-yl]methyl]benzimidazol-2-yl]sulfanylmethyl]benzoate?
The InChIKey is WMHQVBIYIOUZSA-KNQAVFIVSA-N. The full InChI is InChI=1S/C28H35N3O6S2/c1-19-6-4-12-30(16-19)39(33,34)23-10-11-25-24(15-23)29-28(31(25)17-22-7-5-13-37-22)38-18-21-9-8-20(27(32)36-3)14-26(21)35-2/h8-11,14-15,19,22H,4-7,12-13,16-18H2,1-3H3/t19-,22+/m1/s1.
What are the key properties of methyl 3-methoxy-4-[[5-[(3R)-3-methylpiperidin-1-yl]sulfonyl-1-[[(2S)-oxolan-2-yl]methyl]benzimidazol-2-yl]sulfanylmethyl]benzoate?
methyl 3-methoxy-4-[[5-[(3R)-3-methylpiperidin-1-yl]sulfonyl-1-[[(2S)-oxolan-2-yl]methyl]benzimidazol-2-yl]sulfanylmethyl]benzoate has a molecular weight of 573.74 g/mol, XLogP of 4.72, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methoxy-4-[[5-[(3R)-3-methylpiperidin-1-yl]sulfonyl-1-[[(2S)-oxolan-2-yl]methyl]benzimidazol-2-yl]sulfanylmethyl]benzoate is sourced from PubChem (CID 98404879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).