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

C22H19FN4O4S — CID 16906339

IUPAC2-[7-(3,4-dimethoxyphenyl)-2-methyl-4-oxo-[1,3]thiazolo[4,5-d]pyridazin-5-yl]-N-(3-fluorophenyl)acetamide
SMILESCOc1ccc(-c2nn(CC(=O)Nc3cccc(F)c3)c(=O)c3nc(C)sc23)cc1OC
InChIInChI=1S/C22H19FN4O4S/c1-12-24-20-21(32-12)19(13-7-8-16(30-2)17(9-13)31-3)26-27(22(20)29)11-18(28)25-15-6-4-5-14(23)10-15/h4-10H,11H2,1-3H3,(H,25,28)
InChIKeySBCGTUDHKAVXEK-UHFFFAOYSA-N
MW454.48 g/mol
LogP3.62
Rot. Bonds6

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

2-[7-(3,4-dimethoxyphenyl)-2-methyl-4-oxo-[1,3]thiazolo[4,5-d]pyridazin-5-yl]-N-(3-fluorophenyl)acetamide (PubChem CID 16906339) has the molecular formula C22H19FN4O4S and a molecular weight of 454.48 g/mol. Its IUPAC name is 2-[7-(3,4-dimethoxyphenyl)-2-methyl-4-oxo-[1,3]thiazolo[4,5-d]pyridazin-5-yl]-N-(3-fluorophenyl)acetamide.

Molecular Properties

Compound Name2-[7-(3,4-dimethoxyphenyl)-2-methyl-4-oxo-[1,3]thiazolo[4,5-d]pyridazin-5-yl]-N-(3-fluorophenyl)acetamide
PubChem CID16906339
Molecular FormulaC22H19FN4O4S
Molecular Weight454.48 g/mol
Exact Mass454.11
IUPAC Name2-[7-(3,4-dimethoxyphenyl)-2-methyl-4-oxo-[1,3]thiazolo[4,5-d]pyridazin-5-yl]-N-(3-fluorophenyl)acetamide
SMILESCOc1ccc(-c2nn(CC(=O)Nc3cccc(F)c3)c(=O)c3nc(C)sc23)cc1OC
InChIInChI=1S/C22H19FN4O4S/c1-12-24-20-21(32-12)19(13-7-8-16(30-2)17(9-13)31-3)26-27(22(20)29)11-18(28)25-15-6-4-5-14(23)10-15/h4-10H,11H2,1-3H3,(H,25,28)
InChIKeySBCGTUDHKAVXEK-UHFFFAOYSA-N
XLogP3.62
TPSA95.34 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.48
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-[7-(3,4-dimethoxyphenyl)-2-methyl-4-oxo-[1,3]thiazolo[4,5-d]pyridazin-5-yl]-N-(4-fluorophenyl)acetamide
CID 16906340
N-(3-chloro-4-methylphenyl)-2-[7-(3,4-dimethoxyphenyl)-2-methyl-4-oxo-[1,3]thiazolo[4,5-d]pyridazin-5-yl]acetamide
CID 16906416
N-(4-acetylphenyl)-2-[7-(3,4-dimethoxyphenyl)-2-methyl-4-oxo-[1,3]thiazolo[4,5-d]pyridazin-5-yl]acetamide
CID 16906361
2-[7-(3,4-dimethoxyphenyl)-2-methyl-4-oxo-[1,3]thiazolo[4,5-d]pyridazin-5-yl]-N-propan-2-ylacetamide
CID 16906397
2-[7-(4-methoxyphenyl)-2-methyl-4-oxo-[1,3]thiazolo[4,5-d]pyridazin-5-yl]-N-(3-methylphenyl)acetamide
CID 16906134
N-(4-fluorophenyl)-2-[7-(3-methoxyphenyl)-2-methyl-4-oxo-[1,3]thiazolo[4,5-d]pyridazin-5-yl]acetamide
CID 16802343
2-[7-(3,4-dimethoxyphenyl)-2-methyl-4-oxo-[1,3]thiazolo[4,5-d]pyridazin-5-yl]-N-(2-ethoxyphenyl)acetamide
CID 16906345
N-benzyl-2-[7-(3,4-dimethoxyphenyl)-2-methyl-4-oxo-[1,3]thiazolo[4,5-d]pyridazin-5-yl]acetamide
CID 16906367
2-[7-(3-methoxyphenyl)-2-methyl-4-oxo-[1,3]thiazolo[4,5-d]pyridazin-5-yl]-N-phenylacetamide
CID 16906534
N-(3,5-dimethylphenyl)-2-[7-(4-fluorophenyl)-2-methyl-4-oxo-[1,3]thiazolo[4,5-d]pyridazin-5-yl]acetamide
CID 16906239
N-(1,3-benzodioxol-5-yl)-2-[7-(3-methoxyphenyl)-2-methyl-4-oxo-[1,3]thiazolo[4,5-d]pyridazin-5-yl]acetamide
CID 16906553
2-[7-(4-chlorophenyl)-2-methyl-4-oxo-[1,3]thiazolo[4,5-d]pyridazin-5-yl]-N-(2,5-dimethoxyphenyl)acetamide
CID 16906050

Frequently Asked Questions

What is the IUPAC name of 2-[7-(3,4-dimethoxyphenyl)-2-methyl-4-oxo-[1,3]thiazolo[4,5-d]pyridazin-5-yl]-N-(3-fluorophenyl)acetamide?
The IUPAC name of 2-[7-(3,4-dimethoxyphenyl)-2-methyl-4-oxo-[1,3]thiazolo[4,5-d]pyridazin-5-yl]-N-(3-fluorophenyl)acetamide (CID 16906339) is 2-[7-(3,4-dimethoxyphenyl)-2-methyl-4-oxo-[1,3]thiazolo[4,5-d]pyridazin-5-yl]-N-(3-fluorophenyl)acetamide.
What is the SMILES notation for 2-[7-(3,4-dimethoxyphenyl)-2-methyl-4-oxo-[1,3]thiazolo[4,5-d]pyridazin-5-yl]-N-(3-fluorophenyl)acetamide?
The canonical SMILES for 2-[7-(3,4-dimethoxyphenyl)-2-methyl-4-oxo-[1,3]thiazolo[4,5-d]pyridazin-5-yl]-N-(3-fluorophenyl)acetamide is COc1ccc(-c2nn(CC(=O)Nc3cccc(F)c3)c(=O)c3nc(C)sc23)cc1OC.
What is the InChIKey of 2-[7-(3,4-dimethoxyphenyl)-2-methyl-4-oxo-[1,3]thiazolo[4,5-d]pyridazin-5-yl]-N-(3-fluorophenyl)acetamide?
The InChIKey is SBCGTUDHKAVXEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN4O4S/c1-12-24-20-21(32-12)19(13-7-8-16(30-2)17(9-13)31-3)26-27(22(20)29)11-18(28)25-15-6-4-5-14(23)10-15/h4-10H,11H2,1-3H3,(H,25,28).
What are the key properties of 2-[7-(3,4-dimethoxyphenyl)-2-methyl-4-oxo-[1,3]thiazolo[4,5-d]pyridazin-5-yl]-N-(3-fluorophenyl)acetamide?
2-[7-(3,4-dimethoxyphenyl)-2-methyl-4-oxo-[1,3]thiazolo[4,5-d]pyridazin-5-yl]-N-(3-fluorophenyl)acetamide has a molecular weight of 454.48 g/mol, XLogP of 3.62, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-(3,4-dimethoxyphenyl)-2-methyl-4-oxo-[1,3]thiazolo[4,5-d]pyridazin-5-yl]-N-(3-fluorophenyl)acetamide is sourced from PubChem (CID 16906339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).