[2-oxo-2-[propyl-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl]amino]ethyl] 6-(2,2,2-trifluoroethoxy)pyridine-3-carboxylate

C20H19F3N4O5S — CID 55503715

About [2-oxo-2-[propyl-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl]amino]ethyl] 6-(2,2,2-trifluoroethoxy)pyridine-3-carboxylate

[2-oxo-2-[propyl-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl]amino]ethyl] 6-(2,2,2-trifluoroethoxy)pyridine-3-carboxylate (PubChem CID 55503715) has the molecular formula C20H19F3N4O5S and a molecular weight of 484.46 g/mol. Its IUPAC name is [2-oxo-2-[propyl-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl]amino]ethyl] 6-(2,2,2-trifluoroethoxy)pyridine-3-carboxylate.

Molecular Properties

• Compound Name: [2-oxo-2-[propyl-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl]amino]ethyl] 6-(2,2,2-trifluoroethoxy)pyridine-3-carboxylate
• PubChem CID: 55503715
• Molecular Formula: C20H19F3N4O5S
• Molecular Weight: 484.46 g/mol
• Exact Mass: 484.10
• IUPAC Name: [2-oxo-2-[propyl-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl]amino]ethyl] 6-(2,2,2-trifluoroethoxy)pyridine-3-carboxylate
• SMILES: CCCN(Cc1nnc(-c2cccs2)o1)C(=O)COC(=O)c1ccc(OCC(F)(F)F)nc1
• InChI: InChI=1S/C20H19F3N4O5S/c1-2-7-27(10-16-25-26-18(32-16)14-4-3-8-33-14)17(28)11-30-19(29)13-5-6-15(24-9-13)31-12-20(21,22)23/h3-6,8-9H,2,7,10-12H2,1H3
• InChIKey: IRJVCFVLYMNJMP-UHFFFAOYSA-N
• XLogP: 3.73
• TPSA: 107.65 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	484.46
LogP ≤ 5	3.73
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] 6-(2,2,2-trifluoroethoxy)pyridine-3-carboxylate?

The IUPAC name of [2-oxo-2-[propyl-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl]amino]ethyl] 6-(2,2,2-trifluoroethoxy)pyridine-3-carboxylate (CID 55503715) is [2-oxo-2-[propyl-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl]amino]ethyl] 6-(2,2,2-trifluoroethoxy)pyridine-3-carboxylate.

What is the SMILES notation for [2-oxo-2-[propyl-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl]amino]ethyl] 6-(2,2,2-trifluoroethoxy)pyridine-3-carboxylate?

The canonical SMILES for [2-oxo-2-[propyl-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl]amino]ethyl] 6-(2,2,2-trifluoroethoxy)pyridine-3-carboxylate is CCCN(Cc1nnc(-c2cccs2)o1)C(=O)COC(=O)c1ccc(OCC(F)(F)F)nc1.

What is the InChIKey of [2-oxo-2-[propyl-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl]amino]ethyl] 6-(2,2,2-trifluoroethoxy)pyridine-3-carboxylate?

The InChIKey is IRJVCFVLYMNJMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N4O5S/c1-2-7-27(10-16-25-26-18(32-16)14-4-3-8-33-14)17(28)11-30-19(29)13-5-6-15(24-9-13)31-12-20(21,22)23/h3-6,8-9H,2,7,10-12H2,1H3.

What are the key properties of [2-oxo-2-[propyl-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl]amino]ethyl] 6-(2,2,2-trifluoroethoxy)pyridine-3-carboxylate?

[2-oxo-2-[propyl-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl]amino]ethyl] 6-(2,2,2-trifluoroethoxy)pyridine-3-carboxylate has a molecular weight of 484.46 g/mol, XLogP of 3.73, 10 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] 6-(2,2,2-trifluoroethoxy)pyridine-3-carboxylate is sourced from PubChem (CID 55503715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).