[2-oxo-2-[propyl-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl]amino]ethyl] 4-oxo-4-(4-propoxyphenyl)butanoate

C25H29N3O6S — CID 55400749

About [2-oxo-2-[propyl-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl]amino]ethyl] 4-oxo-4-(4-propoxyphenyl)butanoate

[2-oxo-2-[propyl-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl]amino]ethyl] 4-oxo-4-(4-propoxyphenyl)butanoate (PubChem CID 55400749) has the molecular formula C25H29N3O6S and a molecular weight of 499.59 g/mol. Its IUPAC name is [2-oxo-2-[propyl-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl]amino]ethyl] 4-oxo-4-(4-propoxyphenyl)butanoate.

Molecular Properties

• Compound Name: [2-oxo-2-[propyl-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl]amino]ethyl] 4-oxo-4-(4-propoxyphenyl)butanoate
• PubChem CID: 55400749
• Molecular Formula: C25H29N3O6S
• Molecular Weight: 499.59 g/mol
• Exact Mass: 499.18
• IUPAC Name: [2-oxo-2-[propyl-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl]amino]ethyl] 4-oxo-4-(4-propoxyphenyl)butanoate
• SMILES: CCCOc1ccc(C(=O)CCC(=O)OCC(=O)N(CCC)Cc2nnc(-c3cccs3)o2)cc1
• InChI: InChI=1S/C25H29N3O6S/c1-3-13-28(16-22-26-27-25(34-22)21-6-5-15-35-21)23(30)17-33-24(31)12-11-20(29)18-7-9-19(10-8-18)32-14-4-2/h5-10,15H,3-4,11-14,16-17H2,1-2H3
• InChIKey: CBAZECXZKVKNCR-UHFFFAOYSA-N
• XLogP: 4.53
• TPSA: 111.83 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	499.59
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[propyl-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl]amino]ethyl] 4-oxo-4-(4-propoxyphenyl)butanoate?

The IUPAC name of [2-oxo-2-[propyl-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl]amino]ethyl] 4-oxo-4-(4-propoxyphenyl)butanoate (CID 55400749) is [2-oxo-2-[propyl-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl]amino]ethyl] 4-oxo-4-(4-propoxyphenyl)butanoate.

What is the SMILES notation for [2-oxo-2-[propyl-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl]amino]ethyl] 4-oxo-4-(4-propoxyphenyl)butanoate?

The canonical SMILES for [2-oxo-2-[propyl-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl]amino]ethyl] 4-oxo-4-(4-propoxyphenyl)butanoate is CCCOc1ccc(C(=O)CCC(=O)OCC(=O)N(CCC)Cc2nnc(-c3cccs3)o2)cc1.

What is the InChIKey of [2-oxo-2-[propyl-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl]amino]ethyl] 4-oxo-4-(4-propoxyphenyl)butanoate?

The InChIKey is CBAZECXZKVKNCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O6S/c1-3-13-28(16-22-26-27-25(34-22)21-6-5-15-35-21)23(30)17-33-24(31)12-11-20(29)18-7-9-19(10-8-18)32-14-4-2/h5-10,15H,3-4,11-14,16-17H2,1-2H3.

What are the key properties of [2-oxo-2-[propyl-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl]amino]ethyl] 4-oxo-4-(4-propoxyphenyl)butanoate?

[2-oxo-2-[propyl-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl]amino]ethyl] 4-oxo-4-(4-propoxyphenyl)butanoate has a molecular weight of 499.59 g/mol, XLogP of 4.53, 14 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [2-oxo-2-[propyl-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl]amino]ethyl] 4-oxo-4-(4-propoxyphenyl)butanoate is sourced from PubChem (CID 55400749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).