N-[2-[1-(3-ethoxypropyl)-5-[(3R)-3-methylpiperidin-1-yl]sulfonylbenzimidazol-2-yl]sulfanylethyl]-N-propan-2-ylpropan-2-amine

C26H44N4O3S2 — CID 92768965

About N-[2-[1-(3-ethoxypropyl)-5-[(3R)-3-methylpiperidin-1-yl]sulfonylbenzimidazol-2-yl]sulfanylethyl]-N-propan-2-ylpropan-2-amine

N-[2-[1-(3-ethoxypropyl)-5-[(3R)-3-methylpiperidin-1-yl]sulfonylbenzimidazol-2-yl]sulfanylethyl]-N-propan-2-ylpropan-2-amine (PubChem CID 92768965) has the molecular formula C26H44N4O3S2 and a molecular weight of 524.80 g/mol. Its IUPAC name is N-[2-[1-(3-ethoxypropyl)-5-[(3R)-3-methylpiperidin-1-yl]sulfonylbenzimidazol-2-yl]sulfanylethyl]-N-propan-2-ylpropan-2-amine.

Molecular Properties

• Compound Name: N-[2-[1-(3-ethoxypropyl)-5-[(3R)-3-methylpiperidin-1-yl]sulfonylbenzimidazol-2-yl]sulfanylethyl]-N-propan-2-ylpropan-2-amine
• PubChem CID: 92768965
• Molecular Formula: C26H44N4O3S2
• Molecular Weight: 524.80 g/mol
• Exact Mass: 524.29
• IUPAC Name: N-[2-[1-(3-ethoxypropyl)-5-[(3R)-3-methylpiperidin-1-yl]sulfonylbenzimidazol-2-yl]sulfanylethyl]-N-propan-2-ylpropan-2-amine
• SMILES: CCOCCCn1c(SCCN(C(C)C)C(C)C)nc2cc(S(=O)(=O)N3CCC[C@@H](C)C3)ccc21
• InChI: InChI=1S/C26H44N4O3S2/c1-7-33-16-9-14-30-25-12-11-23(35(31,32)28-13-8-10-22(6)19-28)18-24(25)27-26(30)34-17-15-29(20(2)3)21(4)5/h11-12,18,20-22H,7-10,13-17,19H2,1-6H3/t22-/m1/s1
• InChIKey: NYMCEMVNCJNRSR-JOCHJYFZSA-N
• XLogP: 5.09
• TPSA: 67.67 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.80
LogP ≤ 5	5.09
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 N-[2-[1-(3-ethoxypropyl)-5-[(3R)-3-methylpiperidin-1-yl]sulfonylbenzimidazol-2-yl]sulfanylethyl]-N-propan-2-ylpropan-2-amine?

The IUPAC name of N-[2-[1-(3-ethoxypropyl)-5-[(3R)-3-methylpiperidin-1-yl]sulfonylbenzimidazol-2-yl]sulfanylethyl]-N-propan-2-ylpropan-2-amine (CID 92768965) is N-[2-[1-(3-ethoxypropyl)-5-[(3R)-3-methylpiperidin-1-yl]sulfonylbenzimidazol-2-yl]sulfanylethyl]-N-propan-2-ylpropan-2-amine.

What is the SMILES notation for N-[2-[1-(3-ethoxypropyl)-5-[(3R)-3-methylpiperidin-1-yl]sulfonylbenzimidazol-2-yl]sulfanylethyl]-N-propan-2-ylpropan-2-amine?

The canonical SMILES for N-[2-[1-(3-ethoxypropyl)-5-[(3R)-3-methylpiperidin-1-yl]sulfonylbenzimidazol-2-yl]sulfanylethyl]-N-propan-2-ylpropan-2-amine is CCOCCCn1c(SCCN(C(C)C)C(C)C)nc2cc(S(=O)(=O)N3CCC[C@@H](C)C3)ccc21.

What is the InChIKey of N-[2-[1-(3-ethoxypropyl)-5-[(3R)-3-methylpiperidin-1-yl]sulfonylbenzimidazol-2-yl]sulfanylethyl]-N-propan-2-ylpropan-2-amine?

The InChIKey is NYMCEMVNCJNRSR-JOCHJYFZSA-N. The full InChI is InChI=1S/C26H44N4O3S2/c1-7-33-16-9-14-30-25-12-11-23(35(31,32)28-13-8-10-22(6)19-28)18-24(25)27-26(30)34-17-15-29(20(2)3)21(4)5/h11-12,18,20-22H,7-10,13-17,19H2,1-6H3/t22-/m1/s1.

What are the key properties of N-[2-[1-(3-ethoxypropyl)-5-[(3R)-3-methylpiperidin-1-yl]sulfonylbenzimidazol-2-yl]sulfanylethyl]-N-propan-2-ylpropan-2-amine?

N-[2-[1-(3-ethoxypropyl)-5-[(3R)-3-methylpiperidin-1-yl]sulfonylbenzimidazol-2-yl]sulfanylethyl]-N-propan-2-ylpropan-2-amine has a molecular weight of 524.80 g/mol, XLogP of 5.09, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[1-(3-ethoxypropyl)-5-[(3R)-3-methylpiperidin-1-yl]sulfonylbenzimidazol-2-yl]sulfanylethyl]-N-propan-2-ylpropan-2-amine is sourced from PubChem (CID 92768965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).