[1-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-thiophen-2-ylcycloheptane-1-carboxylate

C28H34N3O3S+ — CID 75067791

About [1-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-thiophen-2-ylcycloheptane-1-carboxylate

[1-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-thiophen-2-ylcycloheptane-1-carboxylate (PubChem CID 75067791) has the molecular formula C28H34N3O3S+ and a molecular weight of 492.67 g/mol. Its IUPAC name is [1-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-thiophen-2-ylcycloheptane-1-carboxylate.

Molecular Properties

• Compound Name: [1-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-thiophen-2-ylcycloheptane-1-carboxylate
• PubChem CID: 75067791
• Molecular Formula: C28H34N3O3S+
• Molecular Weight: 492.67 g/mol
• Exact Mass: 492.23
• IUPAC Name: [1-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-thiophen-2-ylcycloheptane-1-carboxylate
• SMILES: O=C(OC1C[N+]2(Cc3noc(-c4ccccc4)n3)CCC1CC2)C1(c2cccs2)CCCCCC1
• InChI: InChI=1S/C28H34N3O3S/c32-27(28(24-11-8-18-35-24)14-6-1-2-7-15-28)33-23-19-31(16-12-21(23)13-17-31)20-25-29-26(34-30-25)22-9-4-3-5-10-22/h3-5,8-11,18,21,23H,1-2,6-7,12-17,19-20H2/q+1
• InChIKey: WXVMERGTVBRHRX-UHFFFAOYSA-N
• XLogP: 5.74
• TPSA: 65.22 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.67
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [1-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-thiophen-2-ylcycloheptane-1-carboxylate?

The IUPAC name of [1-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-thiophen-2-ylcycloheptane-1-carboxylate (CID 75067791) is [1-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-thiophen-2-ylcycloheptane-1-carboxylate.

What is the SMILES notation for [1-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-thiophen-2-ylcycloheptane-1-carboxylate?

The canonical SMILES for [1-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-thiophen-2-ylcycloheptane-1-carboxylate is O=C(OC1C[N+]2(Cc3noc(-c4ccccc4)n3)CCC1CC2)C1(c2cccs2)CCCCCC1.

What is the InChIKey of [1-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-thiophen-2-ylcycloheptane-1-carboxylate?

The InChIKey is WXVMERGTVBRHRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N3O3S/c32-27(28(24-11-8-18-35-24)14-6-1-2-7-15-28)33-23-19-31(16-12-21(23)13-17-31)20-25-29-26(34-30-25)22-9-4-3-5-10-22/h3-5,8-11,18,21,23H,1-2,6-7,12-17,19-20H2/q+1.

What are the key properties of [1-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-thiophen-2-ylcycloheptane-1-carboxylate?

[1-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-thiophen-2-ylcycloheptane-1-carboxylate has a molecular weight of 492.67 g/mol, XLogP of 5.74, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-thiophen-2-ylcycloheptane-1-carboxylate is sourced from PubChem (CID 75067791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).