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

C20H21N3O4S — CID 9018174

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

[2-oxo-2-[propyl-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl]amino]ethyl] 4-methylbenzoate (PubChem CID 9018174) has the molecular formula C20H21N3O4S and a molecular weight of 399.47 g/mol. Its IUPAC name is [2-oxo-2-[propyl-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl]amino]ethyl] 4-methylbenzoate.

Molecular Properties

• Compound Name: [2-oxo-2-[propyl-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl]amino]ethyl] 4-methylbenzoate
• PubChem CID: 9018174
• Molecular Formula: C20H21N3O4S
• Molecular Weight: 399.47 g/mol
• Exact Mass: 399.13
• IUPAC Name: [2-oxo-2-[propyl-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl]amino]ethyl] 4-methylbenzoate
• SMILES: CCCN(Cc1nnc(-c2cccs2)o1)C(=O)COC(=O)c1ccc(C)cc1
• InChI: InChI=1S/C20H21N3O4S/c1-3-10-23(12-17-21-22-19(27-17)16-5-4-11-28-16)18(24)13-26-20(25)15-8-6-14(2)7-9-15/h4-9,11H,3,10,12-13H2,1-2H3
• InChIKey: JCSLNOSXBJMPTP-UHFFFAOYSA-N
• XLogP: 3.70
• TPSA: 85.53 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	399.47
LogP ≤ 5	3.70
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] 4-methylbenzoate?

The IUPAC name of [2-oxo-2-[propyl-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl]amino]ethyl] 4-methylbenzoate (CID 9018174) is [2-oxo-2-[propyl-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl]amino]ethyl] 4-methylbenzoate.

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

The canonical SMILES for [2-oxo-2-[propyl-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl]amino]ethyl] 4-methylbenzoate is CCCN(Cc1nnc(-c2cccs2)o1)C(=O)COC(=O)c1ccc(C)cc1.

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

The InChIKey is JCSLNOSXBJMPTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O4S/c1-3-10-23(12-17-21-22-19(27-17)16-5-4-11-28-16)18(24)13-26-20(25)15-8-6-14(2)7-9-15/h4-9,11H,3,10,12-13H2,1-2H3.

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

[2-oxo-2-[propyl-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl]amino]ethyl] 4-methylbenzoate has a molecular weight of 399.47 g/mol, XLogP of 3.70, 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] 4-methylbenzoate is sourced from PubChem (CID 9018174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).