2-[6-[4-(4-methylpiperazin-1-yl)phenyl]-1-oxophthalazin-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide

C30H28N6O2S — CID 164828981

About 2-[6-[4-(4-methylpiperazin-1-yl)phenyl]-1-oxophthalazin-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide

2-[6-[4-(4-methylpiperazin-1-yl)phenyl]-1-oxophthalazin-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide (PubChem CID 164828981) has the molecular formula C30H28N6O2S and a molecular weight of 536.66 g/mol. Its IUPAC name is 2-[6-[4-(4-methylpiperazin-1-yl)phenyl]-1-oxophthalazin-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide.

Molecular Properties

• Compound Name: 2-[6-[4-(4-methylpiperazin-1-yl)phenyl]-1-oxophthalazin-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide
• PubChem CID: 164828981
• Molecular Formula: C30H28N6O2S
• Molecular Weight: 536.66 g/mol
• Exact Mass: 536.20
• IUPAC Name: 2-[6-[4-(4-methylpiperazin-1-yl)phenyl]-1-oxophthalazin-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide
• SMILES: CN1CCN(c2ccc(-c3ccc4c(=O)n(C(C(=O)Nc5nccs5)c5ccccc5)ncc4c3)cc2)CC1
• InChI: InChI=1S/C30H28N6O2S/c1-34-14-16-35(17-15-34)25-10-7-21(8-11-25)23-9-12-26-24(19-23)20-32-36(29(26)38)27(22-5-3-2-4-6-22)28(37)33-30-31-13-18-39-30/h2-13,18-20,27H,14-17H2,1H3,(H,31,33,37)
• InChIKey: MVVARPLRXXXQBS-UHFFFAOYSA-N
• XLogP: 4.50
• TPSA: 83.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.66
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[6-[4-(4-methylpiperazin-1-yl)phenyl]-1-oxophthalazin-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide?

The IUPAC name of 2-[6-[4-(4-methylpiperazin-1-yl)phenyl]-1-oxophthalazin-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide (CID 164828981) is 2-[6-[4-(4-methylpiperazin-1-yl)phenyl]-1-oxophthalazin-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide.

What is the SMILES notation for 2-[6-[4-(4-methylpiperazin-1-yl)phenyl]-1-oxophthalazin-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide?

The canonical SMILES for 2-[6-[4-(4-methylpiperazin-1-yl)phenyl]-1-oxophthalazin-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide is CN1CCN(c2ccc(-c3ccc4c(=O)n(C(C(=O)Nc5nccs5)c5ccccc5)ncc4c3)cc2)CC1.

What is the InChIKey of 2-[6-[4-(4-methylpiperazin-1-yl)phenyl]-1-oxophthalazin-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide?

The InChIKey is MVVARPLRXXXQBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N6O2S/c1-34-14-16-35(17-15-34)25-10-7-21(8-11-25)23-9-12-26-24(19-23)20-32-36(29(26)38)27(22-5-3-2-4-6-22)28(37)33-30-31-13-18-39-30/h2-13,18-20,27H,14-17H2,1H3,(H,31,33,37).

What are the key properties of 2-[6-[4-(4-methylpiperazin-1-yl)phenyl]-1-oxophthalazin-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide?

2-[6-[4-(4-methylpiperazin-1-yl)phenyl]-1-oxophthalazin-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide has a molecular weight of 536.66 g/mol, XLogP of 4.50, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[4-(4-methylpiperazin-1-yl)phenyl]-1-oxophthalazin-2-yl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide is sourced from PubChem (CID 164828981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).