[1-[2-[(3-methyl-1,2-oxazol-5-yl)amino]-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-thiophen-2-ylcycloheptane-1-carboxylate bromide

C25H34BrN3O4S — CID 87242899

About [1-[2-[(3-methyl-1,2-oxazol-5-yl)amino]-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-thiophen-2-ylcycloheptane-1-carboxylate bromide

[1-[2-[(3-methyl-1,2-oxazol-5-yl)amino]-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-thiophen-2-ylcycloheptane-1-carboxylate bromide (PubChem CID 87242899) has the molecular formula C25H34BrN3O4S and a molecular weight of 552.54 g/mol. Its IUPAC name is [1-[2-[(3-methyl-1,2-oxazol-5-yl)amino]-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-thiophen-2-ylcycloheptane-1-carboxylate bromide.

Molecular Properties

• Compound Name: [1-[2-[(3-methyl-1,2-oxazol-5-yl)amino]-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-thiophen-2-ylcycloheptane-1-carboxylate bromide
• PubChem CID: 87242899
• Molecular Formula: C25H34BrN3O4S
• Molecular Weight: 552.54 g/mol
• Exact Mass: 551.15
• IUPAC Name: [1-[2-[(3-methyl-1,2-oxazol-5-yl)amino]-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-thiophen-2-ylcycloheptane-1-carboxylate bromide
• SMILES: Cc1cc(NC(=O)C[N+]23CCC(CC2)C(OC(=O)C2(c4cccs4)CCCCCC2)C3)on1.[Br-]
• InChI: InChI=1S/C25H33N3O4S.BrH/c1-18-15-23(32-27-18)26-22(29)17-28-12-8-19(9-13-28)20(16-28)31-24(30)25(21-7-6-14-33-21)10-4-2-3-5-11-25;/h6-7,14-15,19-20H,2-5,8-13,16-17H2,1H3;1H
• InChIKey: XXTCJSCMHGJDOV-UHFFFAOYSA-N
• XLogP: 1.43
• TPSA: 81.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.54
LogP ≤ 5	1.43
H-Bond Donors ≤ 5	1
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-[2-[(3-methyl-1,2-oxazol-5-yl)amino]-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-thiophen-2-ylcycloheptane-1-carboxylate bromide?

The IUPAC name of [1-[2-[(3-methyl-1,2-oxazol-5-yl)amino]-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-thiophen-2-ylcycloheptane-1-carboxylate bromide (CID 87242899) is [1-[2-[(3-methyl-1,2-oxazol-5-yl)amino]-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-thiophen-2-ylcycloheptane-1-carboxylate bromide.

What is the SMILES notation for [1-[2-[(3-methyl-1,2-oxazol-5-yl)amino]-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-thiophen-2-ylcycloheptane-1-carboxylate bromide?

The canonical SMILES for [1-[2-[(3-methyl-1,2-oxazol-5-yl)amino]-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-thiophen-2-ylcycloheptane-1-carboxylate bromide is Cc1cc(NC(=O)C[N+]23CCC(CC2)C(OC(=O)C2(c4cccs4)CCCCCC2)C3)on1.[Br-].

What is the InChIKey of [1-[2-[(3-methyl-1,2-oxazol-5-yl)amino]-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-thiophen-2-ylcycloheptane-1-carboxylate bromide?

The InChIKey is XXTCJSCMHGJDOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3O4S.BrH/c1-18-15-23(32-27-18)26-22(29)17-28-12-8-19(9-13-28)20(16-28)31-24(30)25(21-7-6-14-33-21)10-4-2-3-5-11-25;/h6-7,14-15,19-20H,2-5,8-13,16-17H2,1H3;1H.

What are the key properties of [1-[2-[(3-methyl-1,2-oxazol-5-yl)amino]-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-thiophen-2-ylcycloheptane-1-carboxylate bromide?

[1-[2-[(3-methyl-1,2-oxazol-5-yl)amino]-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-thiophen-2-ylcycloheptane-1-carboxylate bromide has a molecular weight of 552.54 g/mol, XLogP of 1.43, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[2-[(3-methyl-1,2-oxazol-5-yl)amino]-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-thiophen-2-ylcycloheptane-1-carboxylate bromide is sourced from PubChem (CID 87242899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).