3-[5-[[3-(5-methoxypyridazin-4-yl)-1,2,4-oxadiazol-5-yl]methyl]-2-oxo-1,3-benzoxazol-3-yl]piperidine-2,6-dione

C20H16N6O6 — CID 178155156

About 3-[5-[[3-(5-methoxypyridazin-4-yl)-1,2,4-oxadiazol-5-yl]methyl]-2-oxo-1,3-benzoxazol-3-yl]piperidine-2,6-dione

3-[5-[[3-(5-methoxypyridazin-4-yl)-1,2,4-oxadiazol-5-yl]methyl]-2-oxo-1,3-benzoxazol-3-yl]piperidine-2,6-dione (PubChem CID 178155156) has the molecular formula C20H16N6O6 and a molecular weight of 436.38 g/mol. Its IUPAC name is 3-[5-[[3-(5-methoxypyridazin-4-yl)-1,2,4-oxadiazol-5-yl]methyl]-2-oxo-1,3-benzoxazol-3-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[5-[[3-(5-methoxypyridazin-4-yl)-1,2,4-oxadiazol-5-yl]methyl]-2-oxo-1,3-benzoxazol-3-yl]piperidine-2,6-dione
• PubChem CID: 178155156
• Molecular Formula: C20H16N6O6
• Molecular Weight: 436.38 g/mol
• Exact Mass: 436.11
• IUPAC Name: 3-[5-[[3-(5-methoxypyridazin-4-yl)-1,2,4-oxadiazol-5-yl]methyl]-2-oxo-1,3-benzoxazol-3-yl]piperidine-2,6-dione
• SMILES: COc1cnncc1-c1noc(Cc2ccc3oc(=O)n(C4CCC(=O)NC4=O)c3c2)n1
• InChI: InChI=1S/C20H16N6O6/c1-30-15-9-22-21-8-11(15)18-24-17(32-25-18)7-10-2-4-14-13(6-10)26(20(29)31-14)12-3-5-16(27)23-19(12)28/h2,4,6,8-9,12H,3,5,7H2,1H3,(H,23,27,28)
• InChIKey: MGVHOPRTLQNGKH-UHFFFAOYSA-N
• XLogP: 1.01
• TPSA: 155.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	436.38
LogP ≤ 5	1.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[5-[[3-(5-methoxypyridazin-4-yl)-1,2,4-oxadiazol-5-yl]methyl]-2-oxo-1,3-benzoxazol-3-yl]piperidine-2,6-dione?

The IUPAC name of 3-[5-[[3-(5-methoxypyridazin-4-yl)-1,2,4-oxadiazol-5-yl]methyl]-2-oxo-1,3-benzoxazol-3-yl]piperidine-2,6-dione (CID 178155156) is 3-[5-[[3-(5-methoxypyridazin-4-yl)-1,2,4-oxadiazol-5-yl]methyl]-2-oxo-1,3-benzoxazol-3-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[5-[[3-(5-methoxypyridazin-4-yl)-1,2,4-oxadiazol-5-yl]methyl]-2-oxo-1,3-benzoxazol-3-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[5-[[3-(5-methoxypyridazin-4-yl)-1,2,4-oxadiazol-5-yl]methyl]-2-oxo-1,3-benzoxazol-3-yl]piperidine-2,6-dione is COc1cnncc1-c1noc(Cc2ccc3oc(=O)n(C4CCC(=O)NC4=O)c3c2)n1.

What is the InChIKey of 3-[5-[[3-(5-methoxypyridazin-4-yl)-1,2,4-oxadiazol-5-yl]methyl]-2-oxo-1,3-benzoxazol-3-yl]piperidine-2,6-dione?

The InChIKey is MGVHOPRTLQNGKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N6O6/c1-30-15-9-22-21-8-11(15)18-24-17(32-25-18)7-10-2-4-14-13(6-10)26(20(29)31-14)12-3-5-16(27)23-19(12)28/h2,4,6,8-9,12H,3,5,7H2,1H3,(H,23,27,28).

What are the key properties of 3-[5-[[3-(5-methoxypyridazin-4-yl)-1,2,4-oxadiazol-5-yl]methyl]-2-oxo-1,3-benzoxazol-3-yl]piperidine-2,6-dione?

3-[5-[[3-(5-methoxypyridazin-4-yl)-1,2,4-oxadiazol-5-yl]methyl]-2-oxo-1,3-benzoxazol-3-yl]piperidine-2,6-dione has a molecular weight of 436.38 g/mol, XLogP of 1.01, 5 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[[3-(5-methoxypyridazin-4-yl)-1,2,4-oxadiazol-5-yl]methyl]-2-oxo-1,3-benzoxazol-3-yl]piperidine-2,6-dione is sourced from PubChem (CID 178155156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).