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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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).