2-[3-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-6-oxo-4,5-dihydropyridazin-1-yl]-N-(4-bromo-3-methylphenyl)acetamide

C22H18BrN5O5 — CID 53367267

About 2-[3-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-6-oxo-4,5-dihydropyridazin-1-yl]-N-(4-bromo-3-methylphenyl)acetamide

2-[3-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-6-oxo-4,5-dihydropyridazin-1-yl]-N-(4-bromo-3-methylphenyl)acetamide (PubChem CID 53367267) has the molecular formula C22H18BrN5O5 and a molecular weight of 512.32 g/mol. Its IUPAC name is 2-[3-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-6-oxo-4,5-dihydropyridazin-1-yl]-N-(4-bromo-3-methylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[3-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-6-oxo-4,5-dihydropyridazin-1-yl]-N-(4-bromo-3-methylphenyl)acetamide
• PubChem CID: 53367267
• Molecular Formula: C22H18BrN5O5
• Molecular Weight: 512.32 g/mol
• Exact Mass: 511.05
• IUPAC Name: 2-[3-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-6-oxo-4,5-dihydropyridazin-1-yl]-N-(4-bromo-3-methylphenyl)acetamide
• SMILES: Cc1cc(NC(=O)CN2N=C(c3nc(-c4ccc5c(c4)OCO5)no3)CCC2=O)ccc1Br
• InChI: InChI=1S/C22H18BrN5O5/c1-12-8-14(3-4-15(12)23)24-19(29)10-28-20(30)7-5-16(26-28)22-25-21(27-33-22)13-2-6-17-18(9-13)32-11-31-17/h2-4,6,8-9H,5,7,10-11H2,1H3,(H,24,29)
• InChIKey: NBKASCBKXZIQKN-UHFFFAOYSA-N
• XLogP: 3.50
• TPSA: 119.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.32
LogP ≤ 5	3.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-6-oxo-4,5-dihydropyridazin-1-yl]-N-(4-bromo-3-methylphenyl)acetamide?

The IUPAC name of 2-[3-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-6-oxo-4,5-dihydropyridazin-1-yl]-N-(4-bromo-3-methylphenyl)acetamide (CID 53367267) is 2-[3-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-6-oxo-4,5-dihydropyridazin-1-yl]-N-(4-bromo-3-methylphenyl)acetamide.

What is the SMILES notation for 2-[3-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-6-oxo-4,5-dihydropyridazin-1-yl]-N-(4-bromo-3-methylphenyl)acetamide?

The canonical SMILES for 2-[3-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-6-oxo-4,5-dihydropyridazin-1-yl]-N-(4-bromo-3-methylphenyl)acetamide is Cc1cc(NC(=O)CN2N=C(c3nc(-c4ccc5c(c4)OCO5)no3)CCC2=O)ccc1Br.

What is the InChIKey of 2-[3-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-6-oxo-4,5-dihydropyridazin-1-yl]-N-(4-bromo-3-methylphenyl)acetamide?

The InChIKey is NBKASCBKXZIQKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18BrN5O5/c1-12-8-14(3-4-15(12)23)24-19(29)10-28-20(30)7-5-16(26-28)22-25-21(27-33-22)13-2-6-17-18(9-13)32-11-31-17/h2-4,6,8-9H,5,7,10-11H2,1H3,(H,24,29).

What are the key properties of 2-[3-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-6-oxo-4,5-dihydropyridazin-1-yl]-N-(4-bromo-3-methylphenyl)acetamide?

2-[3-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-6-oxo-4,5-dihydropyridazin-1-yl]-N-(4-bromo-3-methylphenyl)acetamide has a molecular weight of 512.32 g/mol, XLogP of 3.50, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-6-oxo-4,5-dihydropyridazin-1-yl]-N-(4-bromo-3-methylphenyl)acetamide is sourced from PubChem (CID 53367267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).