[5-(4-chlorophenyl)-1,3-oxazol-2-yl]methyl 3-methyl-6-thiophen-2-yl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate

C22H14ClN3O4S — CID 16581893

About [5-(4-chlorophenyl)-1,3-oxazol-2-yl]methyl 3-methyl-6-thiophen-2-yl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate

[5-(4-chlorophenyl)-1,3-oxazol-2-yl]methyl 3-methyl-6-thiophen-2-yl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate (PubChem CID 16581893) has the molecular formula C22H14ClN3O4S and a molecular weight of 451.89 g/mol. Its IUPAC name is [5-(4-chlorophenyl)-1,3-oxazol-2-yl]methyl 3-methyl-6-thiophen-2-yl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate.

Molecular Properties

• Compound Name: [5-(4-chlorophenyl)-1,3-oxazol-2-yl]methyl 3-methyl-6-thiophen-2-yl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate
• PubChem CID: 16581893
• Molecular Formula: C22H14ClN3O4S
• Molecular Weight: 451.89 g/mol
• Exact Mass: 451.04
• IUPAC Name: [5-(4-chlorophenyl)-1,3-oxazol-2-yl]methyl 3-methyl-6-thiophen-2-yl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate
• SMILES: Cc1noc2nc(-c3cccs3)cc(C(=O)OCc3ncc(-c4ccc(Cl)cc4)o3)c12
• InChI: InChI=1S/C22H14ClN3O4S/c1-12-20-15(9-16(18-3-2-8-31-18)25-21(20)30-26-12)22(27)28-11-19-24-10-17(29-19)13-4-6-14(23)7-5-13/h2-10H,11H2,1H3
• InChIKey: JHLWGYMFHGASJX-UHFFFAOYSA-N
• XLogP: 5.93
• TPSA: 91.25 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	451.89
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [5-(4-chlorophenyl)-1,3-oxazol-2-yl]methyl 3-methyl-6-thiophen-2-yl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate?

The IUPAC name of [5-(4-chlorophenyl)-1,3-oxazol-2-yl]methyl 3-methyl-6-thiophen-2-yl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate (CID 16581893) is [5-(4-chlorophenyl)-1,3-oxazol-2-yl]methyl 3-methyl-6-thiophen-2-yl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate.

What is the SMILES notation for [5-(4-chlorophenyl)-1,3-oxazol-2-yl]methyl 3-methyl-6-thiophen-2-yl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate?

The canonical SMILES for [5-(4-chlorophenyl)-1,3-oxazol-2-yl]methyl 3-methyl-6-thiophen-2-yl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate is Cc1noc2nc(-c3cccs3)cc(C(=O)OCc3ncc(-c4ccc(Cl)cc4)o3)c12.

What is the InChIKey of [5-(4-chlorophenyl)-1,3-oxazol-2-yl]methyl 3-methyl-6-thiophen-2-yl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate?

The InChIKey is JHLWGYMFHGASJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14ClN3O4S/c1-12-20-15(9-16(18-3-2-8-31-18)25-21(20)30-26-12)22(27)28-11-19-24-10-17(29-19)13-4-6-14(23)7-5-13/h2-10H,11H2,1H3.

What are the key properties of [5-(4-chlorophenyl)-1,3-oxazol-2-yl]methyl 3-methyl-6-thiophen-2-yl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate?

[5-(4-chlorophenyl)-1,3-oxazol-2-yl]methyl 3-methyl-6-thiophen-2-yl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate has a molecular weight of 451.89 g/mol, XLogP of 5.93, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [5-(4-chlorophenyl)-1,3-oxazol-2-yl]methyl 3-methyl-6-thiophen-2-yl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate is sourced from PubChem (CID 16581893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).