2-(5-methoxy-3-oxo-1H-isoindol-2-yl)-N-(3-piperazin-1-ylpyridazin-4-yl)-1,3-thiazole-4-carboxamide

C21H21N7O3S — CID 59332136

IUPAC2-(5-methoxy-3-oxo-1H-isoindol-2-yl)-N-(3-piperazin-1-ylpyridazin-4-yl)-1,3-thiazole-4-carboxamide
SMILESCOc1ccc2c(c1)C(=O)N(c1nc(C(=O)Nc3ccnnc3N3CCNCC3)cs1)C2
InChIInChI=1S/C21H21N7O3S/c1-31-14-3-2-13-11-28(20(30)15(13)10-14)21-25-17(12-32-21)19(29)24-16-4-5-23-26-18(16)27-8-6-22-7-9-27/h2-5,10,12,22H,6-9,11H2,1H3,(H,23,24,29)
InChIKeyAJGNVHJVHSQDEG-UHFFFAOYSA-N
MW451.51 g/mol
LogP1.76
Rot. Bonds5

About 2-(5-methoxy-3-oxo-1H-isoindol-2-yl)-N-(3-piperazin-1-ylpyridazin-4-yl)-1,3-thiazole-4-carboxamide

2-(5-methoxy-3-oxo-1H-isoindol-2-yl)-N-(3-piperazin-1-ylpyridazin-4-yl)-1,3-thiazole-4-carboxamide (PubChem CID 59332136) has the molecular formula C21H21N7O3S and a molecular weight of 451.51 g/mol. Its IUPAC name is 2-(5-methoxy-3-oxo-1H-isoindol-2-yl)-N-(3-piperazin-1-ylpyridazin-4-yl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-(5-methoxy-3-oxo-1H-isoindol-2-yl)-N-(3-piperazin-1-ylpyridazin-4-yl)-1,3-thiazole-4-carboxamide
PubChem CID59332136
Molecular FormulaC21H21N7O3S
Molecular Weight451.51 g/mol
Exact Mass451.14
IUPAC Name2-(5-methoxy-3-oxo-1H-isoindol-2-yl)-N-(3-piperazin-1-ylpyridazin-4-yl)-1,3-thiazole-4-carboxamide
SMILESCOc1ccc2c(c1)C(=O)N(c1nc(C(=O)Nc3ccnnc3N3CCNCC3)cs1)C2
InChIInChI=1S/C21H21N7O3S/c1-31-14-3-2-13-11-28(20(30)15(13)10-14)21-25-17(12-32-21)19(29)24-16-4-5-23-26-18(16)27-8-6-22-7-9-27/h2-5,10,12,22H,6-9,11H2,1H3,(H,23,24,29)
InChIKeyAJGNVHJVHSQDEG-UHFFFAOYSA-N
XLogP1.76
TPSA112.58 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.51
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

2-(6-Methoxy-1-Oxo-1,3-Dihydro-2h-Isoindol-2-Yl)-N-[4-(Piperazin-1-Yl)pyridin-3-Yl]-1,3-Thiazole-4-Carboxamide
CID 24951610
N-(5-fluoro-2-piperazin-1-ylphenyl)-2-(5-methoxy-3-oxo-1H-isoindol-2-yl)-1,3-thiazole-4-carboxamide
CID 24954092
2-(5-methoxy-3-oxo-1H-isoindol-2-yl)-N-(4-piperazin-1-ylpyrimidin-5-yl)-1,3-thiazole-4-carboxamide
CID 59332156
2-(5-methoxy-3-oxo-1H-isoindol-2-yl)-N-(6-methyl-4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide
CID 59332270
2-(5-methoxy-3-oxo-1H-isoindol-2-yl)-N-(2-piperazin-1-ylphenyl)-1,3-thiazole-4-carboxamide
CID 59332395
(5R)-5-[2-[5-(2-amino-1,3-thiazol-4-yl)-3-pyridinyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione
CID 58042200
2-[5-amino-3-(4-methoxyphenyl)pyrazol-1-yl]-N-(2-piperazin-1-ylphenyl)-1,3-thiazole-4-carboxamide
CID 71602900
2-(5-methoxy-3-oxo-1H-isoindol-2-yl)-N-(4-piperazin-1-ylquinolin-3-yl)-1,3-thiazole-4-carboxamide
CID 59331996
2-(5-methoxy-3-oxo-1H-isoindol-2-yl)-N-(4-piperazin-4-ium-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide
CID 78225445
N-[3-[[5-amino-1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]carbamoyl]-4-methylphenyl]-5-pyridin-4-yl-1,3-thiazole-2-carboxamide
CID 53319686
2-(4,6-dimethyl-5,7-dioxopyrazolo[4,5-d]pyrimidin-1-yl)-N-[4-[4-(2,2-dimethylpropoxy)-3,5-difluorophenyl]-1,3-thiazol-2-yl]acetamide
CID 46946444
2-(4,6-dimethyl-5,7-dioxopyrazolo[4,5-d]pyrimidin-1-yl)-N-[4-[4-(2,2-dimethylpropoxy)-3-fluorophenyl]-1,3-thiazol-2-yl]acetamide
CID 46946649

Frequently Asked Questions

What is the IUPAC name of 2-(5-methoxy-3-oxo-1H-isoindol-2-yl)-N-(3-piperazin-1-ylpyridazin-4-yl)-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-(5-methoxy-3-oxo-1H-isoindol-2-yl)-N-(3-piperazin-1-ylpyridazin-4-yl)-1,3-thiazole-4-carboxamide (CID 59332136) is 2-(5-methoxy-3-oxo-1H-isoindol-2-yl)-N-(3-piperazin-1-ylpyridazin-4-yl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-(5-methoxy-3-oxo-1H-isoindol-2-yl)-N-(3-piperazin-1-ylpyridazin-4-yl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-(5-methoxy-3-oxo-1H-isoindol-2-yl)-N-(3-piperazin-1-ylpyridazin-4-yl)-1,3-thiazole-4-carboxamide is COc1ccc2c(c1)C(=O)N(c1nc(C(=O)Nc3ccnnc3N3CCNCC3)cs1)C2.
What is the InChIKey of 2-(5-methoxy-3-oxo-1H-isoindol-2-yl)-N-(3-piperazin-1-ylpyridazin-4-yl)-1,3-thiazole-4-carboxamide?
The InChIKey is AJGNVHJVHSQDEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N7O3S/c1-31-14-3-2-13-11-28(20(30)15(13)10-14)21-25-17(12-32-21)19(29)24-16-4-5-23-26-18(16)27-8-6-22-7-9-27/h2-5,10,12,22H,6-9,11H2,1H3,(H,23,24,29).
What are the key properties of 2-(5-methoxy-3-oxo-1H-isoindol-2-yl)-N-(3-piperazin-1-ylpyridazin-4-yl)-1,3-thiazole-4-carboxamide?
2-(5-methoxy-3-oxo-1H-isoindol-2-yl)-N-(3-piperazin-1-ylpyridazin-4-yl)-1,3-thiazole-4-carboxamide has a molecular weight of 451.51 g/mol, XLogP of 1.76, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-methoxy-3-oxo-1H-isoindol-2-yl)-N-(3-piperazin-1-ylpyridazin-4-yl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 59332136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).