5-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-7-(3-methoxyphenyl)-2-methyl-[1,3]thiazolo[4,5-d]pyridazin-4-one

C24H22N4O3S — CID 16906532

IUPAC5-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-7-(3-methoxyphenyl)-2-methyl-[1,3]thiazolo[4,5-d]pyridazin-4-one
SMILESCOc1cccc(-c2nn(CC(=O)N3CCCc4ccccc43)c(=O)c3nc(C)sc23)c1
InChIInChI=1S/C24H22N4O3S/c1-15-25-22-23(32-15)21(17-8-5-10-18(13-17)31-2)26-28(24(22)30)14-20(29)27-12-6-9-16-7-3-4-11-19(16)27/h3-5,7-8,10-11,13H,6,9,12,14H2,1-2H3
InChIKeyNAJXLMVFMVYPCP-UHFFFAOYSA-N
MW446.53 g/mol
LogP3.82
Rot. Bonds4

About 5-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-7-(3-methoxyphenyl)-2-methyl-[1,3]thiazolo[4,5-d]pyridazin-4-one

5-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-7-(3-methoxyphenyl)-2-methyl-[1,3]thiazolo[4,5-d]pyridazin-4-one (PubChem CID 16906532) has the molecular formula C24H22N4O3S and a molecular weight of 446.53 g/mol. Its IUPAC name is 5-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-7-(3-methoxyphenyl)-2-methyl-[1,3]thiazolo[4,5-d]pyridazin-4-one.

Molecular Properties

Compound Name5-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-7-(3-methoxyphenyl)-2-methyl-[1,3]thiazolo[4,5-d]pyridazin-4-one
PubChem CID16906532
Molecular FormulaC24H22N4O3S
Molecular Weight446.53 g/mol
Exact Mass446.14
IUPAC Name5-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-7-(3-methoxyphenyl)-2-methyl-[1,3]thiazolo[4,5-d]pyridazin-4-one
SMILESCOc1cccc(-c2nn(CC(=O)N3CCCc4ccccc43)c(=O)c3nc(C)sc23)c1
InChIInChI=1S/C24H22N4O3S/c1-15-25-22-23(32-15)21(17-8-5-10-18(13-17)31-2)26-28(24(22)30)14-20(29)27-12-6-9-16-7-3-4-11-19(16)27/h3-5,7-8,10-11,13H,6,9,12,14H2,1-2H3
InChIKeyNAJXLMVFMVYPCP-UHFFFAOYSA-N
XLogP3.82
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.53
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-7-(3-methoxyphenyl)-2-methyl-[1,3]thiazolo[4,5-d]pyridazin-4-one
CID 16812691
5-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-7-phenyl-2-piperidin-1-yl-[1,3]thiazolo[4,5-d]pyridazin-4-one
CID 45498091
2-[7-(3-methoxyphenyl)-2-methyl-4-oxo-[1,3]thiazolo[4,5-d]pyridazin-5-yl]-N-phenylacetamide
CID 16906534
5-[2-(3-methoxyphenyl)-2-oxoethyl]-2-methyl-7-phenyl-[1,3]thiazolo[4,5-d]pyridazin-4-one
CID 16905920
5-[2-(4-fluorophenyl)-2-oxoethyl]-7-(3-methoxyphenyl)-2-methyl-[1,3]thiazolo[4,5-d]pyridazin-4-one
CID 16906612
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
N-(4-fluorophenyl)-2-[7-(3-methoxyphenyl)-2-methyl-4-oxo-[1,3]thiazolo[4,5-d]pyridazin-5-yl]acetamide
CID 16802343
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-(3-methoxyphenyl)-2-methyl-4-oxo-[1,3]thiazolo[4,5-d]pyridazin-5-yl]-N-(2-phenylethyl)acetamide
CID 16906574
N-[(4-fluorophenyl)methyl]-2-[7-(3-methoxyphenyl)-2-methyl-4-oxo-[1,3]thiazolo[4,5-d]pyridazin-5-yl]acetamide
CID 16906571
1-(3,4-dihydro-2H-quinolin-1-yl)-2-[5-(3-methoxyphenyl)-1,2-oxazol-3-yl]ethanone
CID 16878976
2-[7-(4-methoxyphenyl)-2-methyl-4-oxo-[1,3]thiazolo[4,5-d]pyridazin-5-yl]-N-(3-methylphenyl)acetamide
CID 16906134

Frequently Asked Questions

What is the IUPAC name of 5-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-7-(3-methoxyphenyl)-2-methyl-[1,3]thiazolo[4,5-d]pyridazin-4-one?
The IUPAC name of 5-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-7-(3-methoxyphenyl)-2-methyl-[1,3]thiazolo[4,5-d]pyridazin-4-one (CID 16906532) is 5-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-7-(3-methoxyphenyl)-2-methyl-[1,3]thiazolo[4,5-d]pyridazin-4-one.
What is the SMILES notation for 5-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-7-(3-methoxyphenyl)-2-methyl-[1,3]thiazolo[4,5-d]pyridazin-4-one?
The canonical SMILES for 5-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-7-(3-methoxyphenyl)-2-methyl-[1,3]thiazolo[4,5-d]pyridazin-4-one is COc1cccc(-c2nn(CC(=O)N3CCCc4ccccc43)c(=O)c3nc(C)sc23)c1.
What is the InChIKey of 5-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-7-(3-methoxyphenyl)-2-methyl-[1,3]thiazolo[4,5-d]pyridazin-4-one?
The InChIKey is NAJXLMVFMVYPCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4O3S/c1-15-25-22-23(32-15)21(17-8-5-10-18(13-17)31-2)26-28(24(22)30)14-20(29)27-12-6-9-16-7-3-4-11-19(16)27/h3-5,7-8,10-11,13H,6,9,12,14H2,1-2H3.
What are the key properties of 5-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-7-(3-methoxyphenyl)-2-methyl-[1,3]thiazolo[4,5-d]pyridazin-4-one?
5-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-7-(3-methoxyphenyl)-2-methyl-[1,3]thiazolo[4,5-d]pyridazin-4-one has a molecular weight of 446.53 g/mol, XLogP of 3.82, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-7-(3-methoxyphenyl)-2-methyl-[1,3]thiazolo[4,5-d]pyridazin-4-one is sourced from PubChem (CID 16906532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).