cyclohexyl-[5-[[3-[(3-fluorophenyl)sulfanylmethyl]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,2,4-oxadiazol-3-yl]-phenylmethanol

C30H37FN3O2S+ — CID 59226204

About cyclohexyl-[5-[[3-[(3-fluorophenyl)sulfanylmethyl]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,2,4-oxadiazol-3-yl]-phenylmethanol

cyclohexyl-[5-[[3-[(3-fluorophenyl)sulfanylmethyl]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,2,4-oxadiazol-3-yl]-phenylmethanol (PubChem CID 59226204) has the molecular formula C30H37FN3O2S+ and a molecular weight of 522.71 g/mol. Its IUPAC name is cyclohexyl-[5-[[3-[(3-fluorophenyl)sulfanylmethyl]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,2,4-oxadiazol-3-yl]-phenylmethanol.

Molecular Properties

• Compound Name: cyclohexyl-[5-[[3-[(3-fluorophenyl)sulfanylmethyl]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,2,4-oxadiazol-3-yl]-phenylmethanol
• PubChem CID: 59226204
• Molecular Formula: C30H37FN3O2S+
• Molecular Weight: 522.71 g/mol
• Exact Mass: 522.26
• IUPAC Name: cyclohexyl-[5-[[3-[(3-fluorophenyl)sulfanylmethyl]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,2,4-oxadiazol-3-yl]-phenylmethanol
• SMILES: OC(c1ccccc1)(c1noc(C[N+]23CCC(CC2)C(CSc2cccc(F)c2)C3)n1)C1CCCCC1
• InChI: InChI=1S/C30H37FN3O2S/c31-26-12-7-13-27(18-26)37-21-23-19-34(16-14-22(23)15-17-34)20-28-32-29(33-36-28)30(35,24-8-3-1-4-9-24)25-10-5-2-6-11-25/h1,3-4,7-9,12-13,18,22-23,25,35H,2,5-6,10-11,14-17,19-21H2/q+1
• InChIKey: GGUNARZBQZASEG-UHFFFAOYSA-N
• XLogP: 6.17
• TPSA: 59.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.71
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of cyclohexyl-[5-[[3-[(3-fluorophenyl)sulfanylmethyl]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,2,4-oxadiazol-3-yl]-phenylmethanol?

The IUPAC name of cyclohexyl-[5-[[3-[(3-fluorophenyl)sulfanylmethyl]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,2,4-oxadiazol-3-yl]-phenylmethanol (CID 59226204) is cyclohexyl-[5-[[3-[(3-fluorophenyl)sulfanylmethyl]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,2,4-oxadiazol-3-yl]-phenylmethanol.

What is the SMILES notation for cyclohexyl-[5-[[3-[(3-fluorophenyl)sulfanylmethyl]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,2,4-oxadiazol-3-yl]-phenylmethanol?

The canonical SMILES for cyclohexyl-[5-[[3-[(3-fluorophenyl)sulfanylmethyl]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,2,4-oxadiazol-3-yl]-phenylmethanol is OC(c1ccccc1)(c1noc(C[N+]23CCC(CC2)C(CSc2cccc(F)c2)C3)n1)C1CCCCC1.

What is the InChIKey of cyclohexyl-[5-[[3-[(3-fluorophenyl)sulfanylmethyl]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,2,4-oxadiazol-3-yl]-phenylmethanol?

The InChIKey is GGUNARZBQZASEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37FN3O2S/c31-26-12-7-13-27(18-26)37-21-23-19-34(16-14-22(23)15-17-34)20-28-32-29(33-36-28)30(35,24-8-3-1-4-9-24)25-10-5-2-6-11-25/h1,3-4,7-9,12-13,18,22-23,25,35H,2,5-6,10-11,14-17,19-21H2/q+1.

What are the key properties of cyclohexyl-[5-[[3-[(3-fluorophenyl)sulfanylmethyl]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,2,4-oxadiazol-3-yl]-phenylmethanol?

cyclohexyl-[5-[[3-[(3-fluorophenyl)sulfanylmethyl]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,2,4-oxadiazol-3-yl]-phenylmethanol has a molecular weight of 522.71 g/mol, XLogP of 6.17, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for cyclohexyl-[5-[[3-[(3-fluorophenyl)sulfanylmethyl]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,2,4-oxadiazol-3-yl]-phenylmethanol is sourced from PubChem (CID 59226204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).