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

C20H22N4O4S — CID 40884901

IUPAC2-[7-(4-methoxyphenyl)-2-methyl-4-oxo-[1,3]thiazolo[4,5-d]pyridazin-5-yl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
SMILESCOc1ccc(-c2nn(CC(=O)NC[C@H]3CCCO3)c(=O)c3nc(C)sc23)cc1
InChIInChI=1S/C20H22N4O4S/c1-12-22-18-19(29-12)17(13-5-7-14(27-2)8-6-13)23-24(20(18)26)11-16(25)21-10-15-4-3-9-28-15/h5-8,15H,3-4,9-11H2,1-2H3,(H,21,25)/t15-/m1/s1
InChIKeyYOMNOTGLOKROTL-OAHLLOKOSA-N
MW414.49 g/mol
LogP2.13
Rot. Bonds6

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

2-[7-(4-methoxyphenyl)-2-methyl-4-oxo-[1,3]thiazolo[4,5-d]pyridazin-5-yl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide (PubChem CID 40884901) has the molecular formula C20H22N4O4S and a molecular weight of 414.49 g/mol. Its IUPAC name is 2-[7-(4-methoxyphenyl)-2-methyl-4-oxo-[1,3]thiazolo[4,5-d]pyridazin-5-yl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide.

Molecular Properties

Compound Name2-[7-(4-methoxyphenyl)-2-methyl-4-oxo-[1,3]thiazolo[4,5-d]pyridazin-5-yl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
PubChem CID40884901
Molecular FormulaC20H22N4O4S
Molecular Weight414.49 g/mol
Exact Mass414.14
IUPAC Name2-[7-(4-methoxyphenyl)-2-methyl-4-oxo-[1,3]thiazolo[4,5-d]pyridazin-5-yl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
SMILESCOc1ccc(-c2nn(CC(=O)NC[C@H]3CCCO3)c(=O)c3nc(C)sc23)cc1
InChIInChI=1S/C20H22N4O4S/c1-12-22-18-19(29-12)17(13-5-7-14(27-2)8-6-13)23-24(20(18)26)11-16(25)21-10-15-4-3-9-28-15/h5-8,15H,3-4,9-11H2,1-2H3,(H,21,25)/t15-/m1/s1
InChIKeyYOMNOTGLOKROTL-OAHLLOKOSA-N
XLogP2.13
TPSA95.34 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.49
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-[8-(4-methoxyphenyl)-3,4-dioxo-6,7-dihydroimidazo[2,1-c][1,2,4]triazin-2-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 40842952
2-[3-(4-chlorophenyl)-4-methoxy-6-oxopyridazin-1-yl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 97458821
2-[7-(4-chlorophenyl)-2-methyl-4-oxo-[1,3]thiazolo[4,5-d]pyridazin-5-yl]-N-(2,5-dimethoxyphenyl)acetamide
CID 16906050
2-(7,8-dimethoxy-1-oxophthalazin-2-yl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 51973992
4-(4-methoxyphenyl)-N-[[(2R)-oxolan-2-yl]methyl]thiadiazole-5-carboxamide
CID 51718226
N-benzyl-2-(2-methyl-4-oxo-7-phenyl-[1,3]thiazolo[4,5-d]pyridazin-5-yl)acetamide
CID 16905876
2-[7-(2,4-dimethylphenyl)-2-methyl-4-oxo-[1,3]thiazolo[4,5-d]pyridazin-5-yl]-N-(4-methoxyphenyl)acetamide
CID 16906446
2-(2-methyl-4-oxo-7-phenyl-[1,3]thiazolo[4,5-d]pyridazin-5-yl)-N-[(4-methylphenyl)methyl]acetamide
CID 16905882
2-[3-(3-methoxyphenyl)-6-oxopyridazin-1-yl]-N-(oxolan-2-ylmethyl)acetamide
CID 3224469
2-(2-methyl-4-oxo-7-phenyl-[1,3]thiazolo[4,5-d]pyridazin-5-yl)-N-prop-2-enylacetamide
CID 16905910
2-[7-(3-methoxyphenyl)-2-methyl-4-oxo-[1,3]thiazolo[4,5-d]pyridazin-5-yl]-N-(2-phenylethyl)acetamide
CID 16906574
ethyl 2-[[2-(2-methyl-4-oxo-7-phenyl-[1,3]thiazolo[4,5-d]pyridazin-5-yl)acetyl]amino]acetate
CID 16905875

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-[[(2R)-oxolan-2-yl]methyl]acetamide?
The IUPAC name of 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) is 2-[7-(4-methoxyphenyl)-2-methyl-4-oxo-[1,3]thiazolo[4,5-d]pyridazin-5-yl]-N-[[(2R)-oxolan-2-yl]methyl]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-[[(2R)-oxolan-2-yl]methyl]acetamide?
The canonical SMILES for 2-[7-(4-methoxyphenyl)-2-methyl-4-oxo-[1,3]thiazolo[4,5-d]pyridazin-5-yl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide is COc1ccc(-c2nn(CC(=O)NC[C@H]3CCCO3)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-[[(2R)-oxolan-2-yl]methyl]acetamide?
The InChIKey is YOMNOTGLOKROTL-OAHLLOKOSA-N. The full InChI is InChI=1S/C20H22N4O4S/c1-12-22-18-19(29-12)17(13-5-7-14(27-2)8-6-13)23-24(20(18)26)11-16(25)21-10-15-4-3-9-28-15/h5-8,15H,3-4,9-11H2,1-2H3,(H,21,25)/t15-/m1/s1.
What are the key properties of 2-[7-(4-methoxyphenyl)-2-methyl-4-oxo-[1,3]thiazolo[4,5-d]pyridazin-5-yl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide?
2-[7-(4-methoxyphenyl)-2-methyl-4-oxo-[1,3]thiazolo[4,5-d]pyridazin-5-yl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide has a molecular weight of 414.49 g/mol, XLogP of 2.13, 6 rotatable bonds, 1 hydrogen bond donors, and 8 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-[[(2R)-oxolan-2-yl]methyl]acetamide is sourced from PubChem (CID 40884901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).