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

C21H17FN4O3S — CID 16802329

IUPAC2-[7-(4-fluorophenyl)-2-methyl-4-oxo-[1,3]thiazolo[4,5-d]pyridazin-5-yl]-N-(4-methoxyphenyl)acetamide
SMILESCOc1ccc(NC(=O)Cn2nc(-c3ccc(F)cc3)c3sc(C)nc3c2=O)cc1
InChIInChI=1S/C21H17FN4O3S/c1-12-23-19-20(30-12)18(13-3-5-14(22)6-4-13)25-26(21(19)28)11-17(27)24-15-7-9-16(29-2)10-8-15/h3-10H,11H2,1-2H3,(H,24,27)
InChIKeyYXAJCZKHAQVMCL-UHFFFAOYSA-N
MW424.46 g/mol
LogP3.61
Rot. Bonds5

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

2-[7-(4-fluorophenyl)-2-methyl-4-oxo-[1,3]thiazolo[4,5-d]pyridazin-5-yl]-N-(4-methoxyphenyl)acetamide (PubChem CID 16802329) has the molecular formula C21H17FN4O3S and a molecular weight of 424.46 g/mol. Its IUPAC name is 2-[7-(4-fluorophenyl)-2-methyl-4-oxo-[1,3]thiazolo[4,5-d]pyridazin-5-yl]-N-(4-methoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[7-(4-fluorophenyl)-2-methyl-4-oxo-[1,3]thiazolo[4,5-d]pyridazin-5-yl]-N-(4-methoxyphenyl)acetamide
PubChem CID16802329
Molecular FormulaC21H17FN4O3S
Molecular Weight424.46 g/mol
Exact Mass424.10
IUPAC Name2-[7-(4-fluorophenyl)-2-methyl-4-oxo-[1,3]thiazolo[4,5-d]pyridazin-5-yl]-N-(4-methoxyphenyl)acetamide
SMILESCOc1ccc(NC(=O)Cn2nc(-c3ccc(F)cc3)c3sc(C)nc3c2=O)cc1
InChIInChI=1S/C21H17FN4O3S/c1-12-23-19-20(30-12)18(13-3-5-14(22)6-4-13)25-26(21(19)28)11-17(27)24-15-7-9-16(29-2)10-8-15/h3-10H,11H2,1-2H3,(H,24,27)
InChIKeyYXAJCZKHAQVMCL-UHFFFAOYSA-N
XLogP3.61
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.46
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[7-(4-fluorophenyl)-2-methyl-4-oxo-[1,3]thiazolo[4,5-d]pyridazin-5-yl]-N-(4-methoxyphenyl)acetamide?
The IUPAC name of 2-[7-(4-fluorophenyl)-2-methyl-4-oxo-[1,3]thiazolo[4,5-d]pyridazin-5-yl]-N-(4-methoxyphenyl)acetamide (CID 16802329) is 2-[7-(4-fluorophenyl)-2-methyl-4-oxo-[1,3]thiazolo[4,5-d]pyridazin-5-yl]-N-(4-methoxyphenyl)acetamide.
What is the SMILES notation for 2-[7-(4-fluorophenyl)-2-methyl-4-oxo-[1,3]thiazolo[4,5-d]pyridazin-5-yl]-N-(4-methoxyphenyl)acetamide?
The canonical SMILES for 2-[7-(4-fluorophenyl)-2-methyl-4-oxo-[1,3]thiazolo[4,5-d]pyridazin-5-yl]-N-(4-methoxyphenyl)acetamide is COc1ccc(NC(=O)Cn2nc(-c3ccc(F)cc3)c3sc(C)nc3c2=O)cc1.
What is the InChIKey of 2-[7-(4-fluorophenyl)-2-methyl-4-oxo-[1,3]thiazolo[4,5-d]pyridazin-5-yl]-N-(4-methoxyphenyl)acetamide?
The InChIKey is YXAJCZKHAQVMCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17FN4O3S/c1-12-23-19-20(30-12)18(13-3-5-14(22)6-4-13)25-26(21(19)28)11-17(27)24-15-7-9-16(29-2)10-8-15/h3-10H,11H2,1-2H3,(H,24,27).
What are the key properties of 2-[7-(4-fluorophenyl)-2-methyl-4-oxo-[1,3]thiazolo[4,5-d]pyridazin-5-yl]-N-(4-methoxyphenyl)acetamide?
2-[7-(4-fluorophenyl)-2-methyl-4-oxo-[1,3]thiazolo[4,5-d]pyridazin-5-yl]-N-(4-methoxyphenyl)acetamide has a molecular weight of 424.46 g/mol, XLogP of 3.61, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-(4-fluorophenyl)-2-methyl-4-oxo-[1,3]thiazolo[4,5-d]pyridazin-5-yl]-N-(4-methoxyphenyl)acetamide is sourced from PubChem (CID 16802329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).