2-[[5-(3-benzyl-4-oxophthalazin-1-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-methylpropyl)acetamide

C23H23N5O3S — CID 2083631

About 2-[[5-(3-benzyl-4-oxophthalazin-1-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-methylpropyl)acetamide

2-[[5-(3-benzyl-4-oxophthalazin-1-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-methylpropyl)acetamide (PubChem CID 2083631) has the molecular formula C23H23N5O3S and a molecular weight of 449.54 g/mol. Its IUPAC name is 2-[[5-(3-benzyl-4-oxophthalazin-1-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-methylpropyl)acetamide.

Molecular Properties

• Compound Name: 2-[[5-(3-benzyl-4-oxophthalazin-1-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-methylpropyl)acetamide
• PubChem CID: 2083631
• Molecular Formula: C23H23N5O3S
• Molecular Weight: 449.54 g/mol
• Exact Mass: 449.15
• IUPAC Name: 2-[[5-(3-benzyl-4-oxophthalazin-1-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-methylpropyl)acetamide
• SMILES: CC(C)CNC(=O)CSc1nnc(-c2nn(Cc3ccccc3)c(=O)c3ccccc23)o1
• InChI: InChI=1S/C23H23N5O3S/c1-15(2)12-24-19(29)14-32-23-26-25-21(31-23)20-17-10-6-7-11-18(17)22(30)28(27-20)13-16-8-4-3-5-9-16/h3-11,15H,12-14H2,1-2H3,(H,24,29)
• InChIKey: VEGIDUGAHSMBPV-UHFFFAOYSA-N
• XLogP: 3.36
• TPSA: 102.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	449.54
LogP ≤ 5	3.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(3-benzyl-4-oxophthalazin-1-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-methylpropyl)acetamide?

The IUPAC name of 2-[[5-(3-benzyl-4-oxophthalazin-1-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-methylpropyl)acetamide (CID 2083631) is 2-[[5-(3-benzyl-4-oxophthalazin-1-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-methylpropyl)acetamide.

What is the SMILES notation for 2-[[5-(3-benzyl-4-oxophthalazin-1-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-methylpropyl)acetamide?

The canonical SMILES for 2-[[5-(3-benzyl-4-oxophthalazin-1-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-methylpropyl)acetamide is CC(C)CNC(=O)CSc1nnc(-c2nn(Cc3ccccc3)c(=O)c3ccccc23)o1.

What is the InChIKey of 2-[[5-(3-benzyl-4-oxophthalazin-1-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-methylpropyl)acetamide?

The InChIKey is VEGIDUGAHSMBPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O3S/c1-15(2)12-24-19(29)14-32-23-26-25-21(31-23)20-17-10-6-7-11-18(17)22(30)28(27-20)13-16-8-4-3-5-9-16/h3-11,15H,12-14H2,1-2H3,(H,24,29).

What are the key properties of 2-[[5-(3-benzyl-4-oxophthalazin-1-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-methylpropyl)acetamide?

2-[[5-(3-benzyl-4-oxophthalazin-1-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-methylpropyl)acetamide has a molecular weight of 449.54 g/mol, XLogP of 3.36, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-(3-benzyl-4-oxophthalazin-1-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-methylpropyl)acetamide is sourced from PubChem (CID 2083631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).