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

C21H25N5O3S — CID 71840136

IUPAC2-ethyl-5-[2-[4-(3-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-7-methyl-[1,3]thiazolo[4,5-d]pyridazin-4-one
SMILESCCc1nc2c(=O)n(CC(=O)N3CCN(c4cccc(OC)c4)CC3)nc(C)c2s1
InChIInChI=1S/C21H25N5O3S/c1-4-17-22-19-20(30-17)14(2)23-26(21(19)28)13-18(27)25-10-8-24(9-11-25)15-6-5-7-16(12-15)29-3/h5-7,12H,4,8-11,13H2,1-3H3
InChIKeyJQWQVGNJMUOGKM-UHFFFAOYSA-N
MW427.53 g/mol
LogP2.08
Rot. Bonds5

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

2-ethyl-5-[2-[4-(3-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-7-methyl-[1,3]thiazolo[4,5-d]pyridazin-4-one (PubChem CID 71840136) has the molecular formula C21H25N5O3S and a molecular weight of 427.53 g/mol. Its IUPAC name is 2-ethyl-5-[2-[4-(3-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-7-methyl-[1,3]thiazolo[4,5-d]pyridazin-4-one.

Molecular Properties

Compound Name2-ethyl-5-[2-[4-(3-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-7-methyl-[1,3]thiazolo[4,5-d]pyridazin-4-one
PubChem CID71840136
Molecular FormulaC21H25N5O3S
Molecular Weight427.53 g/mol
Exact Mass427.17
IUPAC Name2-ethyl-5-[2-[4-(3-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-7-methyl-[1,3]thiazolo[4,5-d]pyridazin-4-one
SMILESCCc1nc2c(=O)n(CC(=O)N3CCN(c4cccc(OC)c4)CC3)nc(C)c2s1
InChIInChI=1S/C21H25N5O3S/c1-4-17-22-19-20(30-17)14(2)23-26(21(19)28)13-18(27)25-10-8-24(9-11-25)15-6-5-7-16(12-15)29-3/h5-7,12H,4,8-11,13H2,1-3H3
InChIKeyJQWQVGNJMUOGKM-UHFFFAOYSA-N
XLogP2.08
TPSA80.56 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.53
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

5-(4-Methoxyphenyl)-2,7-dimethylthiazolo(4,5-d)pyridazin-4(5H)-one
CID 2745472
(2-Chloro-5-isopropylthiazol-4-yl)(4-(4-methoxyphenyl)piperazin-1-yl)methanone
CID 71701623
2-{2-Ethyl-7-methyl-4-oxo-4H,5H-[1,3]thiazolo[4,5-D]pyridazin-5-YL}-N-[(2-methoxyphenyl)methyl]acetamide
CID 71840165
5-(2-(3,4-dihydroquinolin-1(2H)-yl)-2-oxoethyl)-7-(3-methoxyphenyl)-2-methylthiazolo[4,5-d]pyridazin-4(5H)-one
CID 16906532
1-(3-Methoxyphenyl)-4-[4-(piperidine-1-carbonyl)-1,3-thiazol-2-YL]piperazine
CID 53161091
N-[(4-Methoxyphenyl)methyl]-2-{7-methyl-4-oxo-2-phenyl-4H,5H-[1,3]thiazolo[4,5-D]pyridazin-5-YL}acetamide
CID 71840041
5-{2-[4-(4-Methoxyphenyl)piperazin-1-YL]-2-oxoethyl}-7-methyl-2-(propan-2-YL)-4H,5H-[1,3]thiazolo[4,5-D]pyridazin-4-one
CID 71840067
N-[(4-Methoxyphenyl)methyl]-2-[7-methyl-4-oxo-2-(propan-2-YL)-4H,5H-[1,3]thiazolo[4,5-D]pyridazin-5-YL]acetamide
CID 71840081
N-(2-ethoxybenzyl)-2-[3-isopropyl-6-(5-methyl-1,2,4-oxadiazol-3-yl)-2-oxo-2,3-dihydro-1H-benzimidazol-1-yl]acetamide
CID 46397364
2-bromo-N-(3,5-dimethoxyphenyl)-5-methyl-N-[(3R)-1-(2,2,2-trifluoroethyl)piperidin-3-yl]-1,3-thiazole-4-carboxamide
CID 176156825
2-ethynyl-N-(4-fluoro-3-methoxyphenyl)-N-[(3R)-1-propan-2-ylpiperidin-3-yl]-1,3-thiazole-4-carboxamide
CID 176156876
N-(3,5-dimethoxyphenyl)-2-ethynyl-5-methyl-N-[(3R)-1-(2,2,2-trifluoroethyl)piperidin-3-yl]-1,3-thiazole-4-carboxamide
CID 176156969

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-5-[2-[4-(3-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-7-methyl-[1,3]thiazolo[4,5-d]pyridazin-4-one?
The IUPAC name of 2-ethyl-5-[2-[4-(3-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-7-methyl-[1,3]thiazolo[4,5-d]pyridazin-4-one (CID 71840136) is 2-ethyl-5-[2-[4-(3-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-7-methyl-[1,3]thiazolo[4,5-d]pyridazin-4-one.
What is the SMILES notation for 2-ethyl-5-[2-[4-(3-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-7-methyl-[1,3]thiazolo[4,5-d]pyridazin-4-one?
The canonical SMILES for 2-ethyl-5-[2-[4-(3-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-7-methyl-[1,3]thiazolo[4,5-d]pyridazin-4-one is CCc1nc2c(=O)n(CC(=O)N3CCN(c4cccc(OC)c4)CC3)nc(C)c2s1.
What is the InChIKey of 2-ethyl-5-[2-[4-(3-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-7-methyl-[1,3]thiazolo[4,5-d]pyridazin-4-one?
The InChIKey is JQWQVGNJMUOGKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O3S/c1-4-17-22-19-20(30-17)14(2)23-26(21(19)28)13-18(27)25-10-8-24(9-11-25)15-6-5-7-16(12-15)29-3/h5-7,12H,4,8-11,13H2,1-3H3.
What are the key properties of 2-ethyl-5-[2-[4-(3-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-7-methyl-[1,3]thiazolo[4,5-d]pyridazin-4-one?
2-ethyl-5-[2-[4-(3-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-7-methyl-[1,3]thiazolo[4,5-d]pyridazin-4-one has a molecular weight of 427.53 g/mol, XLogP of 2.08, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-5-[2-[4-(3-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-7-methyl-[1,3]thiazolo[4,5-d]pyridazin-4-one is sourced from PubChem (CID 71840136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).