[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 3-methyl-6-(4-methylphenyl)-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate

C22H19N3O4S — CID 42446958

About [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 3-methyl-6-(4-methylphenyl)-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate

[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 3-methyl-6-(4-methylphenyl)-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate (PubChem CID 42446958) has the molecular formula C22H19N3O4S and a molecular weight of 421.48 g/mol. Its IUPAC name is [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 3-methyl-6-(4-methylphenyl)-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate.

Molecular Properties

• Compound Name: [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 3-methyl-6-(4-methylphenyl)-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate
• PubChem CID: 42446958
• Molecular Formula: C22H19N3O4S
• Molecular Weight: 421.48 g/mol
• Exact Mass: 421.11
• IUPAC Name: [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 3-methyl-6-(4-methylphenyl)-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate
• SMILES: Cc1ccc(-c2cc(C(=O)OCC(=O)NCc3cccs3)c3c(C)noc3n2)cc1
• InChI: InChI=1S/C22H19N3O4S/c1-13-5-7-15(8-6-13)18-10-17(20-14(2)25-29-21(20)24-18)22(27)28-12-19(26)23-11-16-4-3-9-30-16/h3-10H,11-12H2,1-2H3,(H,23,26)
• InChIKey: FRTPEVZHFSYXHE-UHFFFAOYSA-N
• XLogP: 4.04
• TPSA: 94.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	421.48
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 3-methyl-6-(4-methylphenyl)-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate?

The IUPAC name of [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 3-methyl-6-(4-methylphenyl)-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate (CID 42446958) is [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 3-methyl-6-(4-methylphenyl)-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate.

What is the SMILES notation for [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 3-methyl-6-(4-methylphenyl)-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate?

The canonical SMILES for [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 3-methyl-6-(4-methylphenyl)-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate is Cc1ccc(-c2cc(C(=O)OCC(=O)NCc3cccs3)c3c(C)noc3n2)cc1.

What is the InChIKey of [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 3-methyl-6-(4-methylphenyl)-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate?

The InChIKey is FRTPEVZHFSYXHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O4S/c1-13-5-7-15(8-6-13)18-10-17(20-14(2)25-29-21(20)24-18)22(27)28-12-19(26)23-11-16-4-3-9-30-16/h3-10H,11-12H2,1-2H3,(H,23,26).

What are the key properties of [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 3-methyl-6-(4-methylphenyl)-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate?

[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 3-methyl-6-(4-methylphenyl)-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate has a molecular weight of 421.48 g/mol, XLogP of 4.04, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 3-methyl-6-(4-methylphenyl)-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate is sourced from PubChem (CID 42446958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).