1-(3-ethoxypropyl)-2-[(2-fluoro-3-methylphenyl)methylsulfanyl]-5-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzimidazole

C26H34FN3O3S2 — CID 92773454

About 1-(3-ethoxypropyl)-2-[(2-fluoro-3-methylphenyl)methylsulfanyl]-5-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzimidazole

1-(3-ethoxypropyl)-2-[(2-fluoro-3-methylphenyl)methylsulfanyl]-5-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzimidazole (PubChem CID 92773454) has the molecular formula C26H34FN3O3S2 and a molecular weight of 519.71 g/mol. Its IUPAC name is 1-(3-ethoxypropyl)-2-[(2-fluoro-3-methylphenyl)methylsulfanyl]-5-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzimidazole.

Molecular Properties

• Compound Name: 1-(3-ethoxypropyl)-2-[(2-fluoro-3-methylphenyl)methylsulfanyl]-5-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzimidazole
• PubChem CID: 92773454
• Molecular Formula: C26H34FN3O3S2
• Molecular Weight: 519.71 g/mol
• Exact Mass: 519.20
• IUPAC Name: 1-(3-ethoxypropyl)-2-[(2-fluoro-3-methylphenyl)methylsulfanyl]-5-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzimidazole
• SMILES: CCOCCCn1c(SCc2cccc(C)c2F)nc2cc(S(=O)(=O)N3CCC[C@H](C)C3)ccc21
• InChI: InChI=1S/C26H34FN3O3S2/c1-4-33-15-7-14-30-24-12-11-22(35(31,32)29-13-6-8-19(2)17-29)16-23(24)28-26(30)34-18-21-10-5-9-20(3)25(21)27/h5,9-12,16,19H,4,6-8,13-15,17-18H2,1-3H3/t19-/m0/s1
• InChIKey: IQJOCYUCEDPLGU-IBGZPJMESA-N
• XLogP: 5.62
• TPSA: 64.43 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.71
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethoxypropyl)-2-[(2-fluoro-3-methylphenyl)methylsulfanyl]-5-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzimidazole?

The IUPAC name of 1-(3-ethoxypropyl)-2-[(2-fluoro-3-methylphenyl)methylsulfanyl]-5-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzimidazole (CID 92773454) is 1-(3-ethoxypropyl)-2-[(2-fluoro-3-methylphenyl)methylsulfanyl]-5-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzimidazole.

What is the SMILES notation for 1-(3-ethoxypropyl)-2-[(2-fluoro-3-methylphenyl)methylsulfanyl]-5-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzimidazole?

The canonical SMILES for 1-(3-ethoxypropyl)-2-[(2-fluoro-3-methylphenyl)methylsulfanyl]-5-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzimidazole is CCOCCCn1c(SCc2cccc(C)c2F)nc2cc(S(=O)(=O)N3CCC[C@H](C)C3)ccc21.

What is the InChIKey of 1-(3-ethoxypropyl)-2-[(2-fluoro-3-methylphenyl)methylsulfanyl]-5-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzimidazole?

The InChIKey is IQJOCYUCEDPLGU-IBGZPJMESA-N. The full InChI is InChI=1S/C26H34FN3O3S2/c1-4-33-15-7-14-30-24-12-11-22(35(31,32)29-13-6-8-19(2)17-29)16-23(24)28-26(30)34-18-21-10-5-9-20(3)25(21)27/h5,9-12,16,19H,4,6-8,13-15,17-18H2,1-3H3/t19-/m0/s1.

What are the key properties of 1-(3-ethoxypropyl)-2-[(2-fluoro-3-methylphenyl)methylsulfanyl]-5-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzimidazole?

1-(3-ethoxypropyl)-2-[(2-fluoro-3-methylphenyl)methylsulfanyl]-5-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzimidazole has a molecular weight of 519.71 g/mol, XLogP of 5.62, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-ethoxypropyl)-2-[(2-fluoro-3-methylphenyl)methylsulfanyl]-5-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzimidazole is sourced from PubChem (CID 92773454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).