N-(1,1-dioxothiolan-3-yl)-2-[3-(2-fluoro-4-methoxyphenyl)-6-oxopyridazin-1-yl]-N-(2-methylpropyl)acetamide

C21H26FN3O5S — CID 51043696

About N-(1,1-dioxothiolan-3-yl)-2-[3-(2-fluoro-4-methoxyphenyl)-6-oxopyridazin-1-yl]-N-(2-methylpropyl)acetamide

N-(1,1-dioxothiolan-3-yl)-2-[3-(2-fluoro-4-methoxyphenyl)-6-oxopyridazin-1-yl]-N-(2-methylpropyl)acetamide (PubChem CID 51043696) has the molecular formula C21H26FN3O5S and a molecular weight of 451.52 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-2-[3-(2-fluoro-4-methoxyphenyl)-6-oxopyridazin-1-yl]-N-(2-methylpropyl)acetamide.

Molecular Properties

• Compound Name: N-(1,1-dioxothiolan-3-yl)-2-[3-(2-fluoro-4-methoxyphenyl)-6-oxopyridazin-1-yl]-N-(2-methylpropyl)acetamide
• PubChem CID: 51043696
• Molecular Formula: C21H26FN3O5S
• Molecular Weight: 451.52 g/mol
• Exact Mass: 451.16
• IUPAC Name: N-(1,1-dioxothiolan-3-yl)-2-[3-(2-fluoro-4-methoxyphenyl)-6-oxopyridazin-1-yl]-N-(2-methylpropyl)acetamide
• SMILES: COc1ccc(-c2ccc(=O)n(CC(=O)N(CC(C)C)C3CCS(=O)(=O)C3)n2)c(F)c1
• InChI: InChI=1S/C21H26FN3O5S/c1-14(2)11-24(15-8-9-31(28,29)13-15)21(27)12-25-20(26)7-6-19(23-25)17-5-4-16(30-3)10-18(17)22/h4-7,10,14-15H,8-9,11-13H2,1-3H3
• InChIKey: PQJYNPCXWHMPOF-UHFFFAOYSA-N
• XLogP: 1.73
• TPSA: 98.57 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	451.52
LogP ≤ 5	1.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-2-[3-(2-fluoro-4-methoxyphenyl)-6-oxopyridazin-1-yl]-N-(2-methylpropyl)acetamide?

The IUPAC name of N-(1,1-dioxothiolan-3-yl)-2-[3-(2-fluoro-4-methoxyphenyl)-6-oxopyridazin-1-yl]-N-(2-methylpropyl)acetamide (CID 51043696) is N-(1,1-dioxothiolan-3-yl)-2-[3-(2-fluoro-4-methoxyphenyl)-6-oxopyridazin-1-yl]-N-(2-methylpropyl)acetamide.

What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-2-[3-(2-fluoro-4-methoxyphenyl)-6-oxopyridazin-1-yl]-N-(2-methylpropyl)acetamide?

The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-2-[3-(2-fluoro-4-methoxyphenyl)-6-oxopyridazin-1-yl]-N-(2-methylpropyl)acetamide is COc1ccc(-c2ccc(=O)n(CC(=O)N(CC(C)C)C3CCS(=O)(=O)C3)n2)c(F)c1.

What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-2-[3-(2-fluoro-4-methoxyphenyl)-6-oxopyridazin-1-yl]-N-(2-methylpropyl)acetamide?

The InChIKey is PQJYNPCXWHMPOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26FN3O5S/c1-14(2)11-24(15-8-9-31(28,29)13-15)21(27)12-25-20(26)7-6-19(23-25)17-5-4-16(30-3)10-18(17)22/h4-7,10,14-15H,8-9,11-13H2,1-3H3.

What are the key properties of N-(1,1-dioxothiolan-3-yl)-2-[3-(2-fluoro-4-methoxyphenyl)-6-oxopyridazin-1-yl]-N-(2-methylpropyl)acetamide?

N-(1,1-dioxothiolan-3-yl)-2-[3-(2-fluoro-4-methoxyphenyl)-6-oxopyridazin-1-yl]-N-(2-methylpropyl)acetamide has a molecular weight of 451.52 g/mol, XLogP of 1.73, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1,1-dioxothiolan-3-yl)-2-[3-(2-fluoro-4-methoxyphenyl)-6-oxopyridazin-1-yl]-N-(2-methylpropyl)acetamide is sourced from PubChem (CID 51043696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).