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

C23H22N4O3S — CID 16906171

IUPAC2-[7-(4-methoxyphenyl)-2-methyl-4-oxo-[1,3]thiazolo[4,5-d]pyridazin-5-yl]-N-(2-phenylethyl)acetamide
SMILESCOc1ccc(-c2nn(CC(=O)NCCc3ccccc3)c(=O)c3nc(C)sc23)cc1
InChIInChI=1S/C23H22N4O3S/c1-15-25-21-22(31-15)20(17-8-10-18(30-2)11-9-17)26-27(23(21)29)14-19(28)24-13-12-16-6-4-3-5-7-16/h3-11H,12-14H2,1-2H3,(H,24,28)
InChIKeyMHGXYZCDQODGNW-UHFFFAOYSA-N
MW434.52 g/mol
LogP3.20
Rot. Bonds7

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

2-[7-(4-methoxyphenyl)-2-methyl-4-oxo-[1,3]thiazolo[4,5-d]pyridazin-5-yl]-N-(2-phenylethyl)acetamide (PubChem CID 16906171) has the molecular formula C23H22N4O3S and a molecular weight of 434.52 g/mol. Its IUPAC name is 2-[7-(4-methoxyphenyl)-2-methyl-4-oxo-[1,3]thiazolo[4,5-d]pyridazin-5-yl]-N-(2-phenylethyl)acetamide.

Molecular Properties

Compound Name2-[7-(4-methoxyphenyl)-2-methyl-4-oxo-[1,3]thiazolo[4,5-d]pyridazin-5-yl]-N-(2-phenylethyl)acetamide
PubChem CID16906171
Molecular FormulaC23H22N4O3S
Molecular Weight434.52 g/mol
Exact Mass434.14
IUPAC Name2-[7-(4-methoxyphenyl)-2-methyl-4-oxo-[1,3]thiazolo[4,5-d]pyridazin-5-yl]-N-(2-phenylethyl)acetamide
SMILESCOc1ccc(-c2nn(CC(=O)NCCc3ccccc3)c(=O)c3nc(C)sc23)cc1
InChIInChI=1S/C23H22N4O3S/c1-15-25-21-22(31-15)20(17-8-10-18(30-2)11-9-17)26-27(23(21)29)14-19(28)24-13-12-16-6-4-3-5-7-16/h3-11H,12-14H2,1-2H3,(H,24,28)
InChIKeyMHGXYZCDQODGNW-UHFFFAOYSA-N
XLogP3.20
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.52
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-(2-methyl-4-oxo-7-phenyl-[1,3]thiazolo[4,5-d]pyridazin-5-yl)-N-(2-phenylethyl)acetamide
CID 16905880
2-[7-(3-methoxyphenyl)-2-methyl-4-oxo-[1,3]thiazolo[4,5-d]pyridazin-5-yl]-N-(2-phenylethyl)acetamide
CID 16906574
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[7-(4-methoxyphenyl)-2-methyl-4-oxo-[1,3]thiazolo[4,5-d]pyridazin-5-yl]acetamide
CID 16906172
N-(2-methoxyethyl)-2-[7-(4-methoxyphenyl)-2-methyl-4-oxo-[1,3]thiazolo[4,5-d]pyridazin-5-yl]acetamide
CID 16906198
N-benzyl-2-(2-methyl-4-oxo-7-phenyl-[1,3]thiazolo[4,5-d]pyridazin-5-yl)acetamide
CID 16905876
N-(2-methoxyethyl)-2-[2-methyl-7-(4-methylphenyl)-4-oxo-[1,3]thiazolo[4,5-d]pyridazin-5-yl]acetamide
CID 16906004
N-benzyl-2-[7-(4-chlorophenyl)-2-methyl-4-oxo-[1,3]thiazolo[4,5-d]pyridazin-5-yl]acetamide
CID 16906069
N-benzyl-2-[7-(3,4-dimethoxyphenyl)-2-methyl-4-oxo-[1,3]thiazolo[4,5-d]pyridazin-5-yl]acetamide
CID 16906367
2-(2-methyl-4-oxo-7-phenyl-[1,3]thiazolo[4,5-d]pyridazin-5-yl)-N-[(4-methylphenyl)methyl]acetamide
CID 16905882
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-acetylphenyl)-2-[7-(4-methoxyphenyl)-2-methyl-4-oxo-[1,3]thiazolo[4,5-d]pyridazin-5-yl]acetamide
CID 16906161
2-[7-(4-methoxyphenyl)-2-methyl-4-oxo-[1,3]thiazolo[4,5-d]pyridazin-5-yl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 40884901

Frequently Asked Questions

What is the IUPAC name of 2-[7-(4-methoxyphenyl)-2-methyl-4-oxo-[1,3]thiazolo[4,5-d]pyridazin-5-yl]-N-(2-phenylethyl)acetamide?
The IUPAC name of 2-[7-(4-methoxyphenyl)-2-methyl-4-oxo-[1,3]thiazolo[4,5-d]pyridazin-5-yl]-N-(2-phenylethyl)acetamide (CID 16906171) is 2-[7-(4-methoxyphenyl)-2-methyl-4-oxo-[1,3]thiazolo[4,5-d]pyridazin-5-yl]-N-(2-phenylethyl)acetamide.
What is the SMILES notation for 2-[7-(4-methoxyphenyl)-2-methyl-4-oxo-[1,3]thiazolo[4,5-d]pyridazin-5-yl]-N-(2-phenylethyl)acetamide?
The canonical SMILES for 2-[7-(4-methoxyphenyl)-2-methyl-4-oxo-[1,3]thiazolo[4,5-d]pyridazin-5-yl]-N-(2-phenylethyl)acetamide is COc1ccc(-c2nn(CC(=O)NCCc3ccccc3)c(=O)c3nc(C)sc23)cc1.
What is the InChIKey of 2-[7-(4-methoxyphenyl)-2-methyl-4-oxo-[1,3]thiazolo[4,5-d]pyridazin-5-yl]-N-(2-phenylethyl)acetamide?
The InChIKey is MHGXYZCDQODGNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O3S/c1-15-25-21-22(31-15)20(17-8-10-18(30-2)11-9-17)26-27(23(21)29)14-19(28)24-13-12-16-6-4-3-5-7-16/h3-11H,12-14H2,1-2H3,(H,24,28).
What are the key properties of 2-[7-(4-methoxyphenyl)-2-methyl-4-oxo-[1,3]thiazolo[4,5-d]pyridazin-5-yl]-N-(2-phenylethyl)acetamide?
2-[7-(4-methoxyphenyl)-2-methyl-4-oxo-[1,3]thiazolo[4,5-d]pyridazin-5-yl]-N-(2-phenylethyl)acetamide has a molecular weight of 434.52 g/mol, XLogP of 3.20, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-(4-methoxyphenyl)-2-methyl-4-oxo-[1,3]thiazolo[4,5-d]pyridazin-5-yl]-N-(2-phenylethyl)acetamide is sourced from PubChem (CID 16906171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).