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

C22H27N5O3S — CID 71840067

IUPAC5-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-7-methyl-2-propan-2-yl-[1,3]thiazolo[4,5-d]pyridazin-4-one
SMILESCOc1ccc(N2CCN(C(=O)Cn3nc(C)c4sc(C(C)C)nc4c3=O)CC2)cc1
InChIInChI=1S/C22H27N5O3S/c1-14(2)21-23-19-20(31-21)15(3)24-27(22(19)29)13-18(28)26-11-9-25(10-12-26)16-5-7-17(30-4)8-6-16/h5-8,14H,9-13H2,1-4H3
InChIKeyYAWPBAYMMHNYPB-UHFFFAOYSA-N
MW441.56 g/mol
LogP2.64
Rot. Bonds5

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

5-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-7-methyl-2-propan-2-yl-[1,3]thiazolo[4,5-d]pyridazin-4-one (PubChem CID 71840067) has the molecular formula C22H27N5O3S and a molecular weight of 441.56 g/mol. Its IUPAC name is 5-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-7-methyl-2-propan-2-yl-[1,3]thiazolo[4,5-d]pyridazin-4-one.

Molecular Properties

Compound Name5-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-7-methyl-2-propan-2-yl-[1,3]thiazolo[4,5-d]pyridazin-4-one
PubChem CID71840067
Molecular FormulaC22H27N5O3S
Molecular Weight441.56 g/mol
Exact Mass441.18
IUPAC Name5-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-7-methyl-2-propan-2-yl-[1,3]thiazolo[4,5-d]pyridazin-4-one
SMILESCOc1ccc(N2CCN(C(=O)Cn3nc(C)c4sc(C(C)C)nc4c3=O)CC2)cc1
InChIInChI=1S/C22H27N5O3S/c1-14(2)21-23-19-20(31-21)15(3)24-27(22(19)29)13-18(28)26-11-9-25(10-12-26)16-5-7-17(30-4)8-6-16/h5-8,14H,9-13H2,1-4H3
InChIKeyYAWPBAYMMHNYPB-UHFFFAOYSA-N
XLogP2.64
TPSA80.56 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.56
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

5-(4-Methoxyphenyl)-2,7-dimethylthiazolo(4,5-d)pyridazin-4(5H)-one
CID 2745472
1-[(2-isopropyl-1,3-thiazol-4-yl)carbonyl]-N-(4-methoxyphenyl)-3-piperidinamine
CID 24816858
N-(4-methoxyphenyl)-1-[(2-methyl-1,3-thiazol-4-yl)carbonyl]-3-piperidinamine
CID 24790504
2-(7-(4-fluorophenyl)-2-methyl-4-oxothiazolo[4,5-d]pyridazin-5(4H)-yl)-N-(4-methoxyphenyl)acetamide
CID 16802329
(2-Chloro-5-isopropylthiazol-4-yl)(4-(4-methoxyphenyl)piperazin-1-yl)methanone
CID 71701623
1,3-Benzothiazol-2-yl-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 127047668
2-Ethyl-5-{2-[4-(3-methoxyphenyl)piperazin-1-YL]-2-oxoethyl}-7-methyl-4H,5H-[1,3]thiazolo[4,5-D]pyridazin-4-one
CID 71840136
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-(indolin-1-yl)-2-oxoethyl)-7-(3-methoxyphenyl)-2-methylthiazolo[4,5-d]pyridazin-4(5H)-one
CID 16812691
5-(2-(3,4-dihydroquinolin-1(2H)-yl)-2-oxoethyl)-7-(3-methoxyphenyl)-2-methylthiazolo[4,5-d]pyridazin-4(5H)-one
CID 16906532
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
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

Frequently Asked Questions

What is the IUPAC name of 5-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-7-methyl-2-propan-2-yl-[1,3]thiazolo[4,5-d]pyridazin-4-one?
The IUPAC name of 5-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-7-methyl-2-propan-2-yl-[1,3]thiazolo[4,5-d]pyridazin-4-one (CID 71840067) is 5-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-7-methyl-2-propan-2-yl-[1,3]thiazolo[4,5-d]pyridazin-4-one.
What is the SMILES notation for 5-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-7-methyl-2-propan-2-yl-[1,3]thiazolo[4,5-d]pyridazin-4-one?
The canonical SMILES for 5-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-7-methyl-2-propan-2-yl-[1,3]thiazolo[4,5-d]pyridazin-4-one is COc1ccc(N2CCN(C(=O)Cn3nc(C)c4sc(C(C)C)nc4c3=O)CC2)cc1.
What is the InChIKey of 5-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-7-methyl-2-propan-2-yl-[1,3]thiazolo[4,5-d]pyridazin-4-one?
The InChIKey is YAWPBAYMMHNYPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O3S/c1-14(2)21-23-19-20(31-21)15(3)24-27(22(19)29)13-18(28)26-11-9-25(10-12-26)16-5-7-17(30-4)8-6-16/h5-8,14H,9-13H2,1-4H3.
What are the key properties of 5-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-7-methyl-2-propan-2-yl-[1,3]thiazolo[4,5-d]pyridazin-4-one?
5-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-7-methyl-2-propan-2-yl-[1,3]thiazolo[4,5-d]pyridazin-4-one has a molecular weight of 441.56 g/mol, XLogP of 2.64, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-7-methyl-2-propan-2-yl-[1,3]thiazolo[4,5-d]pyridazin-4-one is sourced from PubChem (CID 71840067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).