cyclohexyl-phenyl-[5-[[(3R)-3-phenylsulfanyl-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,2,4-oxadiazol-3-yl]methanolate

C29H35N3O2S — CID 25006670

About cyclohexyl-phenyl-[5-[[(3R)-3-phenylsulfanyl-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,2,4-oxadiazol-3-yl]methanolate

cyclohexyl-phenyl-[5-[[(3R)-3-phenylsulfanyl-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,2,4-oxadiazol-3-yl]methanolate (PubChem CID 25006670) has the molecular formula C29H35N3O2S and a molecular weight of 489.69 g/mol. Its IUPAC name is cyclohexyl-phenyl-[5-[[(3R)-3-phenylsulfanyl-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,2,4-oxadiazol-3-yl]methanolate.

Molecular Properties

• Compound Name: cyclohexyl-phenyl-[5-[[(3R)-3-phenylsulfanyl-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,2,4-oxadiazol-3-yl]methanolate
• PubChem CID: 25006670
• Molecular Formula: C29H35N3O2S
• Molecular Weight: 489.69 g/mol
• Exact Mass: 489.24
• IUPAC Name: cyclohexyl-phenyl-[5-[[(3R)-3-phenylsulfanyl-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,2,4-oxadiazol-3-yl]methanolate
• SMILES: [O-]C(c1ccccc1)(c1noc(C[N+]23CCC(CC2)[C@@H](Sc2ccccc2)C3)n1)C1CCCCC1
• InChI: InChI=1S/C29H35N3O2S/c33-29(23-10-4-1-5-11-23,24-12-6-2-7-13-24)28-30-27(34-31-28)21-32-18-16-22(17-19-32)26(20-32)35-25-14-8-3-9-15-25/h1,3-5,8-11,14-15,22,24,26H,2,6-7,12-13,16-21H2/t22?,26-,29?,32?/m0/s1
• InChIKey: PAEBDVLAKMOPPU-WZCNPKLGSA-N
• XLogP: 5.16
• TPSA: 61.98 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.69
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	0
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-phenyl-[5-[[(3R)-3-phenylsulfanyl-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,2,4-oxadiazol-3-yl]methanolate?

The IUPAC name of cyclohexyl-phenyl-[5-[[(3R)-3-phenylsulfanyl-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,2,4-oxadiazol-3-yl]methanolate (CID 25006670) is cyclohexyl-phenyl-[5-[[(3R)-3-phenylsulfanyl-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,2,4-oxadiazol-3-yl]methanolate.

What is the SMILES notation for cyclohexyl-phenyl-[5-[[(3R)-3-phenylsulfanyl-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,2,4-oxadiazol-3-yl]methanolate?

The canonical SMILES for cyclohexyl-phenyl-[5-[[(3R)-3-phenylsulfanyl-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,2,4-oxadiazol-3-yl]methanolate is [O-]C(c1ccccc1)(c1noc(C[N+]23CCC(CC2)[C@@H](Sc2ccccc2)C3)n1)C1CCCCC1.

What is the InChIKey of cyclohexyl-phenyl-[5-[[(3R)-3-phenylsulfanyl-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,2,4-oxadiazol-3-yl]methanolate?

The InChIKey is PAEBDVLAKMOPPU-WZCNPKLGSA-N. The full InChI is InChI=1S/C29H35N3O2S/c33-29(23-10-4-1-5-11-23,24-12-6-2-7-13-24)28-30-27(34-31-28)21-32-18-16-22(17-19-32)26(20-32)35-25-14-8-3-9-15-25/h1,3-5,8-11,14-15,22,24,26H,2,6-7,12-13,16-21H2/t22?,26-,29?,32?/m0/s1.

What are the key properties of cyclohexyl-phenyl-[5-[[(3R)-3-phenylsulfanyl-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,2,4-oxadiazol-3-yl]methanolate?

cyclohexyl-phenyl-[5-[[(3R)-3-phenylsulfanyl-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,2,4-oxadiazol-3-yl]methanolate has a molecular weight of 489.69 g/mol, XLogP of 5.16, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for cyclohexyl-phenyl-[5-[[(3R)-3-phenylsulfanyl-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,2,4-oxadiazol-3-yl]methanolate is sourced from PubChem (CID 25006670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).