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

C21H23N3O4S — CID 9229154

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

[2-oxo-2-[propyl-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl]amino]ethyl] 3,5-dimethylbenzoate (PubChem CID 9229154) has the molecular formula C21H23N3O4S and a molecular weight of 413.50 g/mol. Its IUPAC name is [2-oxo-2-[propyl-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl]amino]ethyl] 3,5-dimethylbenzoate.

Molecular Properties

• Compound Name: [2-oxo-2-[propyl-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl]amino]ethyl] 3,5-dimethylbenzoate
• PubChem CID: 9229154
• Molecular Formula: C21H23N3O4S
• Molecular Weight: 413.50 g/mol
• Exact Mass: 413.14
• IUPAC Name: [2-oxo-2-[propyl-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl]amino]ethyl] 3,5-dimethylbenzoate
• SMILES: CCCN(Cc1nnc(-c2cccs2)o1)C(=O)COC(=O)c1cc(C)cc(C)c1
• InChI: InChI=1S/C21H23N3O4S/c1-4-7-24(12-18-22-23-20(28-18)17-6-5-8-29-17)19(25)13-27-21(26)16-10-14(2)9-15(3)11-16/h5-6,8-11H,4,7,12-13H2,1-3H3
• InChIKey: VJVBNIGPVDBYSG-UHFFFAOYSA-N
• XLogP: 4.01
• TPSA: 85.53 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	413.50
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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] 3,5-dimethylbenzoate?

The IUPAC name of [2-oxo-2-[propyl-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl]amino]ethyl] 3,5-dimethylbenzoate (CID 9229154) is [2-oxo-2-[propyl-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl]amino]ethyl] 3,5-dimethylbenzoate.

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

The canonical SMILES for [2-oxo-2-[propyl-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl]amino]ethyl] 3,5-dimethylbenzoate is CCCN(Cc1nnc(-c2cccs2)o1)C(=O)COC(=O)c1cc(C)cc(C)c1.

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

The InChIKey is VJVBNIGPVDBYSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O4S/c1-4-7-24(12-18-22-23-20(28-18)17-6-5-8-29-17)19(25)13-27-21(26)16-10-14(2)9-15(3)11-16/h5-6,8-11H,4,7,12-13H2,1-3H3.

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

[2-oxo-2-[propyl-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl]amino]ethyl] 3,5-dimethylbenzoate has a molecular weight of 413.50 g/mol, XLogP of 4.01, 8 rotatable bonds, 0 hydrogen bond donors, and 7 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] 3,5-dimethylbenzoate is sourced from PubChem (CID 9229154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).