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

C20H21N3O5S2 — CID 55397426

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

[2-oxo-2-[propyl-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl]amino]ethyl] 4-oxo-4-thiophen-2-ylbutanoate (PubChem CID 55397426) has the molecular formula C20H21N3O5S2 and a molecular weight of 447.54 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-thiophen-2-ylbutanoate.

Molecular Properties

• Compound Name: [2-oxo-2-[propyl-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl]amino]ethyl] 4-oxo-4-thiophen-2-ylbutanoate
• PubChem CID: 55397426
• Molecular Formula: C20H21N3O5S2
• Molecular Weight: 447.54 g/mol
• Exact Mass: 447.09
• IUPAC Name: [2-oxo-2-[propyl-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl]amino]ethyl] 4-oxo-4-thiophen-2-ylbutanoate
• SMILES: CCCN(Cc1nnc(-c2cccs2)o1)C(=O)COC(=O)CCC(=O)c1cccs1
• InChI: InChI=1S/C20H21N3O5S2/c1-2-9-23(12-17-21-22-20(28-17)16-6-4-11-30-16)18(25)13-27-19(26)8-7-14(24)15-5-3-10-29-15/h3-6,10-11H,2,7-9,12-13H2,1H3
• InChIKey: NUTKKOSIHYRMER-UHFFFAOYSA-N
• XLogP: 3.80
• TPSA: 102.60 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	447.54
LogP ≤ 5	3.80
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-thiophen-2-ylbutanoate?

The IUPAC name of [2-oxo-2-[propyl-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl]amino]ethyl] 4-oxo-4-thiophen-2-ylbutanoate (CID 55397426) is [2-oxo-2-[propyl-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl]amino]ethyl] 4-oxo-4-thiophen-2-ylbutanoate.

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-thiophen-2-ylbutanoate?

The canonical SMILES for [2-oxo-2-[propyl-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl]amino]ethyl] 4-oxo-4-thiophen-2-ylbutanoate is CCCN(Cc1nnc(-c2cccs2)o1)C(=O)COC(=O)CCC(=O)c1cccs1.

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-thiophen-2-ylbutanoate?

The InChIKey is NUTKKOSIHYRMER-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O5S2/c1-2-9-23(12-17-21-22-20(28-17)16-6-4-11-30-16)18(25)13-27-19(26)8-7-14(24)15-5-3-10-29-15/h3-6,10-11H,2,7-9,12-13H2,1H3.

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-thiophen-2-ylbutanoate?

[2-oxo-2-[propyl-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl]amino]ethyl] 4-oxo-4-thiophen-2-ylbutanoate has a molecular weight of 447.54 g/mol, XLogP of 3.80, 11 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-thiophen-2-ylbutanoate is sourced from PubChem (CID 55397426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).