N-(1,2-oxazol-3-yl)-2-[(3S)-3-(2-piperidin-1-yl-2-thiophen-2-ylpropanoyl)oxy-1-azoniabicyclo[2.2.2]octan-1-yl]ethanimidate

C24H32N4O4S — CID 25002122

About N-(1,2-oxazol-3-yl)-2-[(3S)-3-(2-piperidin-1-yl-2-thiophen-2-ylpropanoyl)oxy-1-azoniabicyclo[2.2.2]octan-1-yl]ethanimidate

N-(1,2-oxazol-3-yl)-2-[(3S)-3-(2-piperidin-1-yl-2-thiophen-2-ylpropanoyl)oxy-1-azoniabicyclo[2.2.2]octan-1-yl]ethanimidate (PubChem CID 25002122) has the molecular formula C24H32N4O4S and a molecular weight of 472.61 g/mol. Its IUPAC name is N-(1,2-oxazol-3-yl)-2-[(3S)-3-(2-piperidin-1-yl-2-thiophen-2-ylpropanoyl)oxy-1-azoniabicyclo[2.2.2]octan-1-yl]ethanimidate.

Molecular Properties

• Compound Name: N-(1,2-oxazol-3-yl)-2-[(3S)-3-(2-piperidin-1-yl-2-thiophen-2-ylpropanoyl)oxy-1-azoniabicyclo[2.2.2]octan-1-yl]ethanimidate
• PubChem CID: 25002122
• Molecular Formula: C24H32N4O4S
• Molecular Weight: 472.61 g/mol
• Exact Mass: 472.21
• IUPAC Name: N-(1,2-oxazol-3-yl)-2-[(3S)-3-(2-piperidin-1-yl-2-thiophen-2-ylpropanoyl)oxy-1-azoniabicyclo[2.2.2]octan-1-yl]ethanimidate
• SMILES: CC(C(=O)O[C@@H]1C[N+]2(C/C([O-])=N/c3ccon3)CCC1CC2)(c1cccs1)N1CCCCC1
• InChI: InChI=1S/C24H32N4O4S/c1-24(20-6-5-15-33-20,27-10-3-2-4-11-27)23(30)32-19-16-28(12-7-18(19)8-13-28)17-22(29)25-21-9-14-31-26-21/h5-6,9,14-15,18-19H,2-4,7-8,10-13,16-17H2,1H3/t18?,19-,24?,28?/m1/s1
• InChIKey: STBUKKKWQRDACN-WMXQZYLISA-N
• XLogP: 2.68
• TPSA: 90.99 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	472.61
LogP ≤ 5	2.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(1,2-oxazol-3-yl)-2-[(3S)-3-(2-piperidin-1-yl-2-thiophen-2-ylpropanoyl)oxy-1-azoniabicyclo[2.2.2]octan-1-yl]ethanimidate?

The IUPAC name of N-(1,2-oxazol-3-yl)-2-[(3S)-3-(2-piperidin-1-yl-2-thiophen-2-ylpropanoyl)oxy-1-azoniabicyclo[2.2.2]octan-1-yl]ethanimidate (CID 25002122) is N-(1,2-oxazol-3-yl)-2-[(3S)-3-(2-piperidin-1-yl-2-thiophen-2-ylpropanoyl)oxy-1-azoniabicyclo[2.2.2]octan-1-yl]ethanimidate.

What is the SMILES notation for N-(1,2-oxazol-3-yl)-2-[(3S)-3-(2-piperidin-1-yl-2-thiophen-2-ylpropanoyl)oxy-1-azoniabicyclo[2.2.2]octan-1-yl]ethanimidate?

The canonical SMILES for N-(1,2-oxazol-3-yl)-2-[(3S)-3-(2-piperidin-1-yl-2-thiophen-2-ylpropanoyl)oxy-1-azoniabicyclo[2.2.2]octan-1-yl]ethanimidate is CC(C(=O)O[C@@H]1C[N+]2(C/C([O-])=N/c3ccon3)CCC1CC2)(c1cccs1)N1CCCCC1.

What is the InChIKey of N-(1,2-oxazol-3-yl)-2-[(3S)-3-(2-piperidin-1-yl-2-thiophen-2-ylpropanoyl)oxy-1-azoniabicyclo[2.2.2]octan-1-yl]ethanimidate?

The InChIKey is STBUKKKWQRDACN-WMXQZYLISA-N. The full InChI is InChI=1S/C24H32N4O4S/c1-24(20-6-5-15-33-20,27-10-3-2-4-11-27)23(30)32-19-16-28(12-7-18(19)8-13-28)17-22(29)25-21-9-14-31-26-21/h5-6,9,14-15,18-19H,2-4,7-8,10-13,16-17H2,1H3/t18?,19-,24?,28?/m1/s1.

What are the key properties of N-(1,2-oxazol-3-yl)-2-[(3S)-3-(2-piperidin-1-yl-2-thiophen-2-ylpropanoyl)oxy-1-azoniabicyclo[2.2.2]octan-1-yl]ethanimidate?

N-(1,2-oxazol-3-yl)-2-[(3S)-3-(2-piperidin-1-yl-2-thiophen-2-ylpropanoyl)oxy-1-azoniabicyclo[2.2.2]octan-1-yl]ethanimidate has a molecular weight of 472.61 g/mol, XLogP of 2.68, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1,2-oxazol-3-yl)-2-[(3S)-3-(2-piperidin-1-yl-2-thiophen-2-ylpropanoyl)oxy-1-azoniabicyclo[2.2.2]octan-1-yl]ethanimidate is sourced from PubChem (CID 25002122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).