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

C21H18N4O3S — CID 16906534

IUPAC2-[7-(3-methoxyphenyl)-2-methyl-4-oxo-[1,3]thiazolo[4,5-d]pyridazin-5-yl]-N-phenylacetamide
SMILESCOc1cccc(-c2nn(CC(=O)Nc3ccccc3)c(=O)c3nc(C)sc23)c1
InChIInChI=1S/C21H18N4O3S/c1-13-22-19-20(29-13)18(14-7-6-10-16(11-14)28-2)24-25(21(19)27)12-17(26)23-15-8-4-3-5-9-15/h3-11H,12H2,1-2H3,(H,23,26)
InChIKeyUDCAECQLLJEJAH-UHFFFAOYSA-N
MW406.47 g/mol
LogP3.48
Rot. Bonds5

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

2-[7-(3-methoxyphenyl)-2-methyl-4-oxo-[1,3]thiazolo[4,5-d]pyridazin-5-yl]-N-phenylacetamide (PubChem CID 16906534) has the molecular formula C21H18N4O3S and a molecular weight of 406.47 g/mol. Its IUPAC name is 2-[7-(3-methoxyphenyl)-2-methyl-4-oxo-[1,3]thiazolo[4,5-d]pyridazin-5-yl]-N-phenylacetamide.

Molecular Properties

Compound Name2-[7-(3-methoxyphenyl)-2-methyl-4-oxo-[1,3]thiazolo[4,5-d]pyridazin-5-yl]-N-phenylacetamide
PubChem CID16906534
Molecular FormulaC21H18N4O3S
Molecular Weight406.47 g/mol
Exact Mass406.11
IUPAC Name2-[7-(3-methoxyphenyl)-2-methyl-4-oxo-[1,3]thiazolo[4,5-d]pyridazin-5-yl]-N-phenylacetamide
SMILESCOc1cccc(-c2nn(CC(=O)Nc3ccccc3)c(=O)c3nc(C)sc23)c1
InChIInChI=1S/C21H18N4O3S/c1-13-22-19-20(29-13)18(14-7-6-10-16(11-14)28-2)24-25(21(19)27)12-17(26)23-15-8-4-3-5-9-15/h3-11H,12H2,1-2H3,(H,23,26)
InChIKeyUDCAECQLLJEJAH-UHFFFAOYSA-N
XLogP3.48
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.47
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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-methoxyphenyl)-2-methyl-4-oxo-[1,3]thiazolo[4,5-d]pyridazin-5-yl]-N-(2-phenylethyl)acetamide
CID 16906574
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-methoxyphenyl)-2-methyl-4-oxo-[1,3]thiazolo[4,5-d]pyridazin-5-yl]-N-(3-methylphenyl)acetamide
CID 16906134
5-[2-(3-methoxyphenyl)-2-oxoethyl]-2-methyl-7-phenyl-[1,3]thiazolo[4,5-d]pyridazin-4-one
CID 16905920
2-[7-(3-methoxyphenyl)-2-methyl-4-oxo-[1,3]thiazolo[4,5-d]pyridazin-5-yl]-N,N-di(propan-2-yl)acetamide
CID 16906603
4-[[2-(2-methyl-4-oxo-7-phenyl-[1,3]thiazolo[4,5-d]pyridazin-5-yl)acetyl]amino]benzamide
CID 16905883
7-(3-methoxyphenyl)-2-methyl-5-[2-(4-methylphenyl)-2-oxoethyl]-[1,3]thiazolo[4,5-d]pyridazin-4-one
CID 16906613
N-[(4-fluorophenyl)methyl]-2-[7-(3-methoxyphenyl)-2-methyl-4-oxo-[1,3]thiazolo[4,5-d]pyridazin-5-yl]acetamide
CID 16906571
5-[2-(4-fluorophenyl)-2-oxoethyl]-7-(3-methoxyphenyl)-2-methyl-[1,3]thiazolo[4,5-d]pyridazin-4-one
CID 16906612
N-(4-acetylphenyl)-2-[7-(4-methoxyphenyl)-2-methyl-4-oxo-[1,3]thiazolo[4,5-d]pyridazin-5-yl]acetamide
CID 16906161
N-(3,4-dichlorophenyl)-2-(2-methyl-4-oxo-7-phenyl-[1,3]thiazolo[4,5-d]pyridazin-5-yl)acetamide
CID 16905922

Frequently Asked Questions

What is the IUPAC name of 2-[7-(3-methoxyphenyl)-2-methyl-4-oxo-[1,3]thiazolo[4,5-d]pyridazin-5-yl]-N-phenylacetamide?
The IUPAC name of 2-[7-(3-methoxyphenyl)-2-methyl-4-oxo-[1,3]thiazolo[4,5-d]pyridazin-5-yl]-N-phenylacetamide (CID 16906534) is 2-[7-(3-methoxyphenyl)-2-methyl-4-oxo-[1,3]thiazolo[4,5-d]pyridazin-5-yl]-N-phenylacetamide.
What is the SMILES notation for 2-[7-(3-methoxyphenyl)-2-methyl-4-oxo-[1,3]thiazolo[4,5-d]pyridazin-5-yl]-N-phenylacetamide?
The canonical SMILES for 2-[7-(3-methoxyphenyl)-2-methyl-4-oxo-[1,3]thiazolo[4,5-d]pyridazin-5-yl]-N-phenylacetamide is COc1cccc(-c2nn(CC(=O)Nc3ccccc3)c(=O)c3nc(C)sc23)c1.
What is the InChIKey of 2-[7-(3-methoxyphenyl)-2-methyl-4-oxo-[1,3]thiazolo[4,5-d]pyridazin-5-yl]-N-phenylacetamide?
The InChIKey is UDCAECQLLJEJAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O3S/c1-13-22-19-20(29-13)18(14-7-6-10-16(11-14)28-2)24-25(21(19)27)12-17(26)23-15-8-4-3-5-9-15/h3-11H,12H2,1-2H3,(H,23,26).
What are the key properties of 2-[7-(3-methoxyphenyl)-2-methyl-4-oxo-[1,3]thiazolo[4,5-d]pyridazin-5-yl]-N-phenylacetamide?
2-[7-(3-methoxyphenyl)-2-methyl-4-oxo-[1,3]thiazolo[4,5-d]pyridazin-5-yl]-N-phenylacetamide has a molecular weight of 406.47 g/mol, XLogP of 3.48, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-(3-methoxyphenyl)-2-methyl-4-oxo-[1,3]thiazolo[4,5-d]pyridazin-5-yl]-N-phenylacetamide is sourced from PubChem (CID 16906534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).