[(3R)-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

C25H34N3O4S+ — CID 86655272

About [(3R)-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

[(3R)-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 (PubChem CID 86655272) has the molecular formula C25H34N3O4S+ and a molecular weight of 472.63 g/mol. Its IUPAC name is [(3R)-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.

Molecular Properties

• Compound Name: [(3R)-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
• PubChem CID: 86655272
• Molecular Formula: C25H34N3O4S+
• Molecular Weight: 472.63 g/mol
• Exact Mass: 472.23
• IUPAC Name: [(3R)-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
• SMILES: Cc1cc(NC(=O)C[N+]23CCC(CC2)[C@@H](OC(=O)C2(c4cccs4)CCCCCC2)C3)on1
• InChI: InChI=1S/C25H33N3O4S/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/p+1/t19?,20-,28?/m0/s1
• InChIKey: VHOZZSJBOFMOLB-VPPXUNETSA-O
• XLogP: 4.43
• TPSA: 81.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	472.63
LogP ≤ 5	4.43
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 [(3R)-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?

The IUPAC name of [(3R)-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 (CID 86655272) is [(3R)-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.

What is the SMILES notation for [(3R)-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?

The canonical SMILES for [(3R)-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 is Cc1cc(NC(=O)C[N+]23CCC(CC2)[C@@H](OC(=O)C2(c4cccs4)CCCCCC2)C3)on1.

What is the InChIKey of [(3R)-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?

The InChIKey is VHOZZSJBOFMOLB-VPPXUNETSA-O. The full InChI is InChI=1S/C25H33N3O4S/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/p+1/t19?,20-,28?/m0/s1.

What are the key properties of [(3R)-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?

[(3R)-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 has a molecular weight of 472.63 g/mol, XLogP of 4.43, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R)-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 is sourced from PubChem (CID 86655272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).