[1-[2-(1,2-oxazol-3-ylamino)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-cyclohexyl-2-hydroxy-2-thiophen-2-ylacetate

C24H32N3O5S+ — CID 72992536

About [1-[2-(1,2-oxazol-3-ylamino)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-cyclohexyl-2-hydroxy-2-thiophen-2-ylacetate

[1-[2-(1,2-oxazol-3-ylamino)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-cyclohexyl-2-hydroxy-2-thiophen-2-ylacetate (PubChem CID 72992536) has the molecular formula C24H32N3O5S+ and a molecular weight of 474.60 g/mol. Its IUPAC name is [1-[2-(1,2-oxazol-3-ylamino)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-cyclohexyl-2-hydroxy-2-thiophen-2-ylacetate.

Molecular Properties

• Compound Name: [1-[2-(1,2-oxazol-3-ylamino)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-cyclohexyl-2-hydroxy-2-thiophen-2-ylacetate
• PubChem CID: 72992536
• Molecular Formula: C24H32N3O5S+
• Molecular Weight: 474.60 g/mol
• Exact Mass: 474.21
• IUPAC Name: [1-[2-(1,2-oxazol-3-ylamino)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-cyclohexyl-2-hydroxy-2-thiophen-2-ylacetate
• SMILES: O=C(C[N+]12CCC(CC1)C(OC(=O)C(O)(c1cccs1)C1CCCCC1)C2)Nc1ccon1
• InChI: InChI=1S/C24H31N3O5S/c28-22(25-21-10-13-31-26-21)16-27-11-8-17(9-12-27)19(15-27)32-23(29)24(30,20-7-4-14-33-20)18-5-2-1-3-6-18/h4,7,10,13-14,17-19,30H,1-3,5-6,8-9,11-12,15-16H2/p+1
• InChIKey: GRPDJYSPOSONBX-UHFFFAOYSA-O
• XLogP: 3.29
• TPSA: 101.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	474.60
LogP ≤ 5	3.29
H-Bond Donors ≤ 5	2
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 [1-[2-(1,2-oxazol-3-ylamino)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-cyclohexyl-2-hydroxy-2-thiophen-2-ylacetate?

The IUPAC name of [1-[2-(1,2-oxazol-3-ylamino)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-cyclohexyl-2-hydroxy-2-thiophen-2-ylacetate (CID 72992536) is [1-[2-(1,2-oxazol-3-ylamino)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-cyclohexyl-2-hydroxy-2-thiophen-2-ylacetate.

What is the SMILES notation for [1-[2-(1,2-oxazol-3-ylamino)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-cyclohexyl-2-hydroxy-2-thiophen-2-ylacetate?

The canonical SMILES for [1-[2-(1,2-oxazol-3-ylamino)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-cyclohexyl-2-hydroxy-2-thiophen-2-ylacetate is O=C(C[N+]12CCC(CC1)C(OC(=O)C(O)(c1cccs1)C1CCCCC1)C2)Nc1ccon1.

What is the InChIKey of [1-[2-(1,2-oxazol-3-ylamino)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-cyclohexyl-2-hydroxy-2-thiophen-2-ylacetate?

The InChIKey is GRPDJYSPOSONBX-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H31N3O5S/c28-22(25-21-10-13-31-26-21)16-27-11-8-17(9-12-27)19(15-27)32-23(29)24(30,20-7-4-14-33-20)18-5-2-1-3-6-18/h4,7,10,13-14,17-19,30H,1-3,5-6,8-9,11-12,15-16H2/p+1.

What are the key properties of [1-[2-(1,2-oxazol-3-ylamino)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-cyclohexyl-2-hydroxy-2-thiophen-2-ylacetate?

[1-[2-(1,2-oxazol-3-ylamino)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-cyclohexyl-2-hydroxy-2-thiophen-2-ylacetate has a molecular weight of 474.60 g/mol, XLogP of 3.29, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[2-(1,2-oxazol-3-ylamino)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-cyclohexyl-2-hydroxy-2-thiophen-2-ylacetate is sourced from PubChem (CID 72992536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).