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

C27H35N3O5S2 — CID 98182564

IUPACmethyl 3-[[1-(3-ethoxypropyl)-5-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzimidazol-2-yl]sulfanylmethyl]benzoate
SMILESCCOCCCn1c(SCc2cccc(C(=O)OC)c2)nc2cc(S(=O)(=O)N3CCC[C@H](C)C3)ccc21
InChIInChI=1S/C27H35N3O5S2/c1-4-35-15-7-14-30-25-12-11-23(37(32,33)29-13-6-8-20(2)18-29)17-24(25)28-27(30)36-19-21-9-5-10-22(16-21)26(31)34-3/h5,9-12,16-17,20H,4,6-8,13-15,18-19H2,1-3H3/t20-/m0/s1
InChIKeyZNZVTZYXYYEYOF-FQEVSTJZSA-N
MW545.73 g/mol
LogP4.96
Rot. Bonds11

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

methyl 3-[[1-(3-ethoxypropyl)-5-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzimidazol-2-yl]sulfanylmethyl]benzoate (PubChem CID 98182564) has the molecular formula C27H35N3O5S2 and a molecular weight of 545.73 g/mol. Its IUPAC name is methyl 3-[[1-(3-ethoxypropyl)-5-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzimidazol-2-yl]sulfanylmethyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[[1-(3-ethoxypropyl)-5-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzimidazol-2-yl]sulfanylmethyl]benzoate
PubChem CID98182564
Molecular FormulaC27H35N3O5S2
Molecular Weight545.73 g/mol
Exact Mass545.20
IUPAC Namemethyl 3-[[1-(3-ethoxypropyl)-5-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzimidazol-2-yl]sulfanylmethyl]benzoate
SMILESCCOCCCn1c(SCc2cccc(C(=O)OC)c2)nc2cc(S(=O)(=O)N3CCC[C@H](C)C3)ccc21
InChIInChI=1S/C27H35N3O5S2/c1-4-35-15-7-14-30-25-12-11-23(37(32,33)29-13-6-8-20(2)18-29)17-24(25)28-27(30)36-19-21-9-5-10-22(16-21)26(31)34-3/h5,9-12,16-17,20H,4,6-8,13-15,18-19H2,1-3H3/t20-/m0/s1
InChIKeyZNZVTZYXYYEYOF-FQEVSTJZSA-N
XLogP4.96
TPSA90.73 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.73
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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

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Related Compounds

3-[[1-(3-ethoxypropyl)-5-(3-methylpiperidin-1-yl)sulfonylbenzimidazol-2-yl]sulfanylmethyl]benzonitrile
CID 46096297
3-[[1-(3-ethoxypropyl)-5-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzimidazol-2-yl]sulfanylmethyl]benzonitrile
CID 92773382
methyl 3-[[1-cyclopentyl-5-(3-methylpiperidin-1-yl)sulfonylbenzimidazol-2-yl]sulfanylmethyl]benzoate
CID 46096375
1-(3-ethoxypropyl)-5-[(3R)-3-methylpiperidin-1-yl]sulfonyl-2-[(3,4,5-trifluorophenyl)methylsulfanyl]benzimidazole
CID 98394488
2-[(4-ethoxyphenyl)methylsulfanyl]-1-(3-ethoxypropyl)-5-(3-methylpiperidin-1-yl)sulfonylbenzimidazole
CID 46096457
1-(3-ethoxypropyl)-2-[(3-fluoro-4-methylphenyl)methylsulfanyl]-5-[(3R)-3-methylpiperidin-1-yl]sulfonylbenzimidazole
CID 92773397
1-(3-ethoxypropyl)-2-[(3-fluoro-4-methylphenyl)methylsulfanyl]-5-(3-methylpiperidin-1-yl)sulfonylbenzimidazole
CID 46098073
4-[[1-(3-ethoxypropyl)-5-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzimidazol-2-yl]sulfanylmethyl]benzonitrile
CID 92773322
1-(3-ethoxypropyl)-2-[(2-fluoro-3-methylphenyl)methylsulfanyl]-5-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzimidazole
CID 92773454
2-[[1-(3-ethoxypropyl)-5-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzimidazol-2-yl]sulfanylmethyl]benzonitrile
CID 92773436
1-(3-ethoxypropyl)-5-(3-methylpiperidin-1-yl)sulfonyl-2-[(2,3,6-trifluorophenyl)methylsulfanyl]benzimidazole
CID 46098070
2-[1-(3-ethoxypropyl)-5-(3-methylpiperidin-1-yl)sulfonylbenzimidazol-2-yl]sulfanyl-1-morpholin-4-ylethanone
CID 46097800

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[1-(3-ethoxypropyl)-5-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzimidazol-2-yl]sulfanylmethyl]benzoate?
The IUPAC name of methyl 3-[[1-(3-ethoxypropyl)-5-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzimidazol-2-yl]sulfanylmethyl]benzoate (CID 98182564) is methyl 3-[[1-(3-ethoxypropyl)-5-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzimidazol-2-yl]sulfanylmethyl]benzoate.
What is the SMILES notation for methyl 3-[[1-(3-ethoxypropyl)-5-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzimidazol-2-yl]sulfanylmethyl]benzoate?
The canonical SMILES for methyl 3-[[1-(3-ethoxypropyl)-5-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzimidazol-2-yl]sulfanylmethyl]benzoate is CCOCCCn1c(SCc2cccc(C(=O)OC)c2)nc2cc(S(=O)(=O)N3CCC[C@H](C)C3)ccc21.
What is the InChIKey of methyl 3-[[1-(3-ethoxypropyl)-5-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzimidazol-2-yl]sulfanylmethyl]benzoate?
The InChIKey is ZNZVTZYXYYEYOF-FQEVSTJZSA-N. The full InChI is InChI=1S/C27H35N3O5S2/c1-4-35-15-7-14-30-25-12-11-23(37(32,33)29-13-6-8-20(2)18-29)17-24(25)28-27(30)36-19-21-9-5-10-22(16-21)26(31)34-3/h5,9-12,16-17,20H,4,6-8,13-15,18-19H2,1-3H3/t20-/m0/s1.
What are the key properties of methyl 3-[[1-(3-ethoxypropyl)-5-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzimidazol-2-yl]sulfanylmethyl]benzoate?
methyl 3-[[1-(3-ethoxypropyl)-5-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzimidazol-2-yl]sulfanylmethyl]benzoate has a molecular weight of 545.73 g/mol, XLogP of 4.96, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[1-(3-ethoxypropyl)-5-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzimidazol-2-yl]sulfanylmethyl]benzoate is sourced from PubChem (CID 98182564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).