N-benzyl-2-[7-(3,4-dimethoxyphenyl)-2-methyl-4-oxo-[1,3]thiazolo[4,5-d]pyridazin-5-yl]acetamide

C23H22N4O4S — CID 16906367

About N-benzyl-2-[7-(3,4-dimethoxyphenyl)-2-methyl-4-oxo-[1,3]thiazolo[4,5-d]pyridazin-5-yl]acetamide

N-benzyl-2-[7-(3,4-dimethoxyphenyl)-2-methyl-4-oxo-[1,3]thiazolo[4,5-d]pyridazin-5-yl]acetamide (PubChem CID 16906367) has the molecular formula C23H22N4O4S and a molecular weight of 450.52 g/mol. Its IUPAC name is N-benzyl-2-[7-(3,4-dimethoxyphenyl)-2-methyl-4-oxo-[1,3]thiazolo[4,5-d]pyridazin-5-yl]acetamide.

Molecular Properties

• Compound Name: N-benzyl-2-[7-(3,4-dimethoxyphenyl)-2-methyl-4-oxo-[1,3]thiazolo[4,5-d]pyridazin-5-yl]acetamide
• PubChem CID: 16906367
• Molecular Formula: C23H22N4O4S
• Molecular Weight: 450.52 g/mol
• Exact Mass: 450.14
• IUPAC Name: N-benzyl-2-[7-(3,4-dimethoxyphenyl)-2-methyl-4-oxo-[1,3]thiazolo[4,5-d]pyridazin-5-yl]acetamide
• SMILES: COc1ccc(-c2nn(CC(=O)NCc3ccccc3)c(=O)c3nc(C)sc23)cc1OC
• InChI: InChI=1S/C23H22N4O4S/c1-14-25-21-22(32-14)20(16-9-10-17(30-2)18(11-16)31-3)26-27(23(21)29)13-19(28)24-12-15-7-5-4-6-8-15/h4-11H,12-13H2,1-3H3,(H,24,28)
• InChIKey: NZCKXLHAFFWMJT-UHFFFAOYSA-N
• XLogP: 3.16
• TPSA: 95.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	450.52
LogP ≤ 5	3.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[7-(3,4-dimethoxyphenyl)-2-methyl-4-oxo-[1,3]thiazolo[4,5-d]pyridazin-5-yl]acetamide?

The IUPAC name of N-benzyl-2-[7-(3,4-dimethoxyphenyl)-2-methyl-4-oxo-[1,3]thiazolo[4,5-d]pyridazin-5-yl]acetamide (CID 16906367) is N-benzyl-2-[7-(3,4-dimethoxyphenyl)-2-methyl-4-oxo-[1,3]thiazolo[4,5-d]pyridazin-5-yl]acetamide.

What is the SMILES notation for N-benzyl-2-[7-(3,4-dimethoxyphenyl)-2-methyl-4-oxo-[1,3]thiazolo[4,5-d]pyridazin-5-yl]acetamide?

The canonical SMILES for N-benzyl-2-[7-(3,4-dimethoxyphenyl)-2-methyl-4-oxo-[1,3]thiazolo[4,5-d]pyridazin-5-yl]acetamide is COc1ccc(-c2nn(CC(=O)NCc3ccccc3)c(=O)c3nc(C)sc23)cc1OC.

What is the InChIKey of N-benzyl-2-[7-(3,4-dimethoxyphenyl)-2-methyl-4-oxo-[1,3]thiazolo[4,5-d]pyridazin-5-yl]acetamide?

The InChIKey is NZCKXLHAFFWMJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O4S/c1-14-25-21-22(32-14)20(16-9-10-17(30-2)18(11-16)31-3)26-27(23(21)29)13-19(28)24-12-15-7-5-4-6-8-15/h4-11H,12-13H2,1-3H3,(H,24,28).

What are the key properties of N-benzyl-2-[7-(3,4-dimethoxyphenyl)-2-methyl-4-oxo-[1,3]thiazolo[4,5-d]pyridazin-5-yl]acetamide?

N-benzyl-2-[7-(3,4-dimethoxyphenyl)-2-methyl-4-oxo-[1,3]thiazolo[4,5-d]pyridazin-5-yl]acetamide has a molecular weight of 450.52 g/mol, XLogP of 3.16, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-2-[7-(3,4-dimethoxyphenyl)-2-methyl-4-oxo-[1,3]thiazolo[4,5-d]pyridazin-5-yl]acetamide is sourced from PubChem (CID 16906367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).