[2-oxo-2-[2-(4-propan-2-ylphenyl)ethylamino]ethyl] 3-(2-oxo-5-thiophen-2-yl-1,3,4-oxadiazol-3-yl)propanoate

C22H25N3O5S — CID 27091428

About [2-oxo-2-[2-(4-propan-2-ylphenyl)ethylamino]ethyl] 3-(2-oxo-5-thiophen-2-yl-1,3,4-oxadiazol-3-yl)propanoate

[2-oxo-2-[2-(4-propan-2-ylphenyl)ethylamino]ethyl] 3-(2-oxo-5-thiophen-2-yl-1,3,4-oxadiazol-3-yl)propanoate (PubChem CID 27091428) has the molecular formula C22H25N3O5S and a molecular weight of 443.53 g/mol. Its IUPAC name is [2-oxo-2-[2-(4-propan-2-ylphenyl)ethylamino]ethyl] 3-(2-oxo-5-thiophen-2-yl-1,3,4-oxadiazol-3-yl)propanoate.

Molecular Properties

• Compound Name: [2-oxo-2-[2-(4-propan-2-ylphenyl)ethylamino]ethyl] 3-(2-oxo-5-thiophen-2-yl-1,3,4-oxadiazol-3-yl)propanoate
• PubChem CID: 27091428
• Molecular Formula: C22H25N3O5S
• Molecular Weight: 443.53 g/mol
• Exact Mass: 443.15
• IUPAC Name: [2-oxo-2-[2-(4-propan-2-ylphenyl)ethylamino]ethyl] 3-(2-oxo-5-thiophen-2-yl-1,3,4-oxadiazol-3-yl)propanoate
• SMILES: CC(C)c1ccc(CCNC(=O)COC(=O)CCn2nc(-c3cccs3)oc2=O)cc1
• InChI: InChI=1S/C22H25N3O5S/c1-15(2)17-7-5-16(6-8-17)9-11-23-19(26)14-29-20(27)10-12-25-22(28)30-21(24-25)18-4-3-13-31-18/h3-8,13,15H,9-12,14H2,1-2H3,(H,23,26)
• InChIKey: ZFXBGADIYOXDQZ-UHFFFAOYSA-N
• XLogP: 2.98
• TPSA: 103.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	443.53
LogP ≤ 5	2.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[2-(4-propan-2-ylphenyl)ethylamino]ethyl] 3-(2-oxo-5-thiophen-2-yl-1,3,4-oxadiazol-3-yl)propanoate?

The IUPAC name of [2-oxo-2-[2-(4-propan-2-ylphenyl)ethylamino]ethyl] 3-(2-oxo-5-thiophen-2-yl-1,3,4-oxadiazol-3-yl)propanoate (CID 27091428) is [2-oxo-2-[2-(4-propan-2-ylphenyl)ethylamino]ethyl] 3-(2-oxo-5-thiophen-2-yl-1,3,4-oxadiazol-3-yl)propanoate.

What is the SMILES notation for [2-oxo-2-[2-(4-propan-2-ylphenyl)ethylamino]ethyl] 3-(2-oxo-5-thiophen-2-yl-1,3,4-oxadiazol-3-yl)propanoate?

The canonical SMILES for [2-oxo-2-[2-(4-propan-2-ylphenyl)ethylamino]ethyl] 3-(2-oxo-5-thiophen-2-yl-1,3,4-oxadiazol-3-yl)propanoate is CC(C)c1ccc(CCNC(=O)COC(=O)CCn2nc(-c3cccs3)oc2=O)cc1.

What is the InChIKey of [2-oxo-2-[2-(4-propan-2-ylphenyl)ethylamino]ethyl] 3-(2-oxo-5-thiophen-2-yl-1,3,4-oxadiazol-3-yl)propanoate?

The InChIKey is ZFXBGADIYOXDQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O5S/c1-15(2)17-7-5-16(6-8-17)9-11-23-19(26)14-29-20(27)10-12-25-22(28)30-21(24-25)18-4-3-13-31-18/h3-8,13,15H,9-12,14H2,1-2H3,(H,23,26).

What are the key properties of [2-oxo-2-[2-(4-propan-2-ylphenyl)ethylamino]ethyl] 3-(2-oxo-5-thiophen-2-yl-1,3,4-oxadiazol-3-yl)propanoate?

[2-oxo-2-[2-(4-propan-2-ylphenyl)ethylamino]ethyl] 3-(2-oxo-5-thiophen-2-yl-1,3,4-oxadiazol-3-yl)propanoate has a molecular weight of 443.53 g/mol, XLogP of 2.98, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-oxo-2-[2-(4-propan-2-ylphenyl)ethylamino]ethyl] 3-(2-oxo-5-thiophen-2-yl-1,3,4-oxadiazol-3-yl)propanoate is sourced from PubChem (CID 27091428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).