4-[[1-(3-ethoxypropyl)-5-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzimidazol-2-yl]sulfanylmethyl]benzonitrile

C26H32N4O3S2 — CID 92773322

About 4-[[1-(3-ethoxypropyl)-5-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzimidazol-2-yl]sulfanylmethyl]benzonitrile

4-[[1-(3-ethoxypropyl)-5-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzimidazol-2-yl]sulfanylmethyl]benzonitrile (PubChem CID 92773322) has the molecular formula C26H32N4O3S2 and a molecular weight of 512.70 g/mol. Its IUPAC name is 4-[[1-(3-ethoxypropyl)-5-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzimidazol-2-yl]sulfanylmethyl]benzonitrile.

Molecular Properties

• Compound Name: 4-[[1-(3-ethoxypropyl)-5-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzimidazol-2-yl]sulfanylmethyl]benzonitrile
• PubChem CID: 92773322
• Molecular Formula: C26H32N4O3S2
• Molecular Weight: 512.70 g/mol
• Exact Mass: 512.19
• IUPAC Name: 4-[[1-(3-ethoxypropyl)-5-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzimidazol-2-yl]sulfanylmethyl]benzonitrile
• SMILES: CCOCCCn1c(SCc2ccc(C#N)cc2)nc2cc(S(=O)(=O)N3CCC[C@H](C)C3)ccc21
• InChI: InChI=1S/C26H32N4O3S2/c1-3-33-15-5-14-30-25-12-11-23(35(31,32)29-13-4-6-20(2)18-29)16-24(25)28-26(30)34-19-22-9-7-21(17-27)8-10-22/h7-12,16,20H,3-6,13-15,18-19H2,1-2H3/t20-/m0/s1
• InChIKey: QWUAOXFDHNUPEH-FQEVSTJZSA-N
• XLogP: 5.05
• TPSA: 88.22 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.70
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[1-(3-ethoxypropyl)-5-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzimidazol-2-yl]sulfanylmethyl]benzonitrile?

The IUPAC name of 4-[[1-(3-ethoxypropyl)-5-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzimidazol-2-yl]sulfanylmethyl]benzonitrile (CID 92773322) is 4-[[1-(3-ethoxypropyl)-5-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzimidazol-2-yl]sulfanylmethyl]benzonitrile.

What is the SMILES notation for 4-[[1-(3-ethoxypropyl)-5-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzimidazol-2-yl]sulfanylmethyl]benzonitrile?

The canonical SMILES for 4-[[1-(3-ethoxypropyl)-5-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzimidazol-2-yl]sulfanylmethyl]benzonitrile is CCOCCCn1c(SCc2ccc(C#N)cc2)nc2cc(S(=O)(=O)N3CCC[C@H](C)C3)ccc21.

What is the InChIKey of 4-[[1-(3-ethoxypropyl)-5-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzimidazol-2-yl]sulfanylmethyl]benzonitrile?

The InChIKey is QWUAOXFDHNUPEH-FQEVSTJZSA-N. The full InChI is InChI=1S/C26H32N4O3S2/c1-3-33-15-5-14-30-25-12-11-23(35(31,32)29-13-4-6-20(2)18-29)16-24(25)28-26(30)34-19-22-9-7-21(17-27)8-10-22/h7-12,16,20H,3-6,13-15,18-19H2,1-2H3/t20-/m0/s1.

What are the key properties of 4-[[1-(3-ethoxypropyl)-5-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzimidazol-2-yl]sulfanylmethyl]benzonitrile?

4-[[1-(3-ethoxypropyl)-5-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzimidazol-2-yl]sulfanylmethyl]benzonitrile has a molecular weight of 512.70 g/mol, XLogP of 5.05, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[1-(3-ethoxypropyl)-5-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzimidazol-2-yl]sulfanylmethyl]benzonitrile is sourced from PubChem (CID 92773322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).