[(3R)-1-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-piperidin-1-yl-2-thiophen-2-ylpropanoate

C28H35N4O3S+ — CID 44555684

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

[(3R)-1-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-piperidin-1-yl-2-thiophen-2-ylpropanoate (PubChem CID 44555684) has the molecular formula C28H35N4O3S+ and a molecular weight of 507.68 g/mol. Its IUPAC name is [(3R)-1-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-piperidin-1-yl-2-thiophen-2-ylpropanoate.

Molecular Properties

• Compound Name: [(3R)-1-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-piperidin-1-yl-2-thiophen-2-ylpropanoate
• PubChem CID: 44555684
• Molecular Formula: C28H35N4O3S+
• Molecular Weight: 507.68 g/mol
• Exact Mass: 507.24
• IUPAC Name: [(3R)-1-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-piperidin-1-yl-2-thiophen-2-ylpropanoate
• SMILES: CC(C(=O)O[C@H]1C[N+]2(Cc3noc(-c4ccccc4)n3)CCC1CC2)(c1cccs1)N1CCCCC1
• InChI: InChI=1S/C28H35N4O3S/c1-28(24-11-8-18-36-24,31-14-6-3-7-15-31)27(33)34-23-19-32(16-12-21(23)13-17-32)20-25-29-26(35-30-25)22-9-4-2-5-10-22/h2,4-5,8-11,18,21,23H,3,6-7,12-17,19-20H2,1H3/q+1/t21?,23-,28?,32?/m0/s1
• InChIKey: NSUXHNATZRCPHE-CPGZBMCBSA-N
• XLogP: 4.85
• TPSA: 68.46 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.68
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [(3R)-1-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-piperidin-1-yl-2-thiophen-2-ylpropanoate (CID 44555684) is [(3R)-1-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-piperidin-1-yl-2-thiophen-2-ylpropanoate.

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

The canonical SMILES for [(3R)-1-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-piperidin-1-yl-2-thiophen-2-ylpropanoate is CC(C(=O)O[C@H]1C[N+]2(Cc3noc(-c4ccccc4)n3)CCC1CC2)(c1cccs1)N1CCCCC1.

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

The InChIKey is NSUXHNATZRCPHE-CPGZBMCBSA-N. The full InChI is InChI=1S/C28H35N4O3S/c1-28(24-11-8-18-36-24,31-14-6-3-7-15-31)27(33)34-23-19-32(16-12-21(23)13-17-32)20-25-29-26(35-30-25)22-9-4-2-5-10-22/h2,4-5,8-11,18,21,23H,3,6-7,12-17,19-20H2,1H3/q+1/t21?,23-,28?,32?/m0/s1.

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

[(3R)-1-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-piperidin-1-yl-2-thiophen-2-ylpropanoate has a molecular weight of 507.68 g/mol, XLogP of 4.85, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R)-1-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-piperidin-1-yl-2-thiophen-2-ylpropanoate is sourced from PubChem (CID 44555684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).