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

C28H34N3O3S2+ — CID 59316277

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

[(3R)-1-[(3-phenyl-1,2-oxazol-5-yl)methyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-thiomorpholin-4-yl-2-thiophen-2-ylpropanoate (PubChem CID 59316277) has the molecular formula C28H34N3O3S2+ and a molecular weight of 524.73 g/mol. Its IUPAC name is [(3R)-1-[(3-phenyl-1,2-oxazol-5-yl)methyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-thiomorpholin-4-yl-2-thiophen-2-ylpropanoate.

Molecular Properties

• Compound Name: [(3R)-1-[(3-phenyl-1,2-oxazol-5-yl)methyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-thiomorpholin-4-yl-2-thiophen-2-ylpropanoate
• PubChem CID: 59316277
• Molecular Formula: C28H34N3O3S2+
• Molecular Weight: 524.73 g/mol
• Exact Mass: 524.20
• IUPAC Name: [(3R)-1-[(3-phenyl-1,2-oxazol-5-yl)methyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-thiomorpholin-4-yl-2-thiophen-2-ylpropanoate
• SMILES: CC(C(=O)O[C@H]1C[N+]2(Cc3cc(-c4ccccc4)no3)CCC1CC2)(c1cccs1)N1CCSCC1
• InChI: InChI=1S/C28H34N3O3S2/c1-28(26-8-5-15-36-26,30-11-16-35-17-12-30)27(32)33-25-20-31(13-9-22(25)10-14-31)19-23-18-24(29-34-23)21-6-3-2-4-7-21/h2-8,15,18,22,25H,9-14,16-17,19-20H2,1H3/q+1/t22?,25-,28?,31?/m0/s1
• InChIKey: REQHFNSNIMMFTP-LNMNIKDISA-N
• XLogP: 5.02
• TPSA: 55.57 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.73
LogP ≤ 5	5.02
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-[(3-phenyl-1,2-oxazol-5-yl)methyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-thiomorpholin-4-yl-2-thiophen-2-ylpropanoate?

The IUPAC name of [(3R)-1-[(3-phenyl-1,2-oxazol-5-yl)methyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-thiomorpholin-4-yl-2-thiophen-2-ylpropanoate (CID 59316277) is [(3R)-1-[(3-phenyl-1,2-oxazol-5-yl)methyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-thiomorpholin-4-yl-2-thiophen-2-ylpropanoate.

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

The canonical SMILES for [(3R)-1-[(3-phenyl-1,2-oxazol-5-yl)methyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-thiomorpholin-4-yl-2-thiophen-2-ylpropanoate is CC(C(=O)O[C@H]1C[N+]2(Cc3cc(-c4ccccc4)no3)CCC1CC2)(c1cccs1)N1CCSCC1.

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

The InChIKey is REQHFNSNIMMFTP-LNMNIKDISA-N. The full InChI is InChI=1S/C28H34N3O3S2/c1-28(26-8-5-15-36-26,30-11-16-35-17-12-30)27(32)33-25-20-31(13-9-22(25)10-14-31)19-23-18-24(29-34-23)21-6-3-2-4-7-21/h2-8,15,18,22,25H,9-14,16-17,19-20H2,1H3/q+1/t22?,25-,28?,31?/m0/s1.

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

[(3R)-1-[(3-phenyl-1,2-oxazol-5-yl)methyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-thiomorpholin-4-yl-2-thiophen-2-ylpropanoate has a molecular weight of 524.73 g/mol, XLogP of 5.02, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R)-1-[(3-phenyl-1,2-oxazol-5-yl)methyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-thiomorpholin-4-yl-2-thiophen-2-ylpropanoate is sourced from PubChem (CID 59316277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).