About 2-[5-(2-methoxyethoxy)-3-oxo-1H-isoindol-2-yl]-N-(6-methyl-4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide
2-[5-(2-methoxyethoxy)-3-oxo-1H-isoindol-2-yl]-N-(6-methyl-4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide (PubChem CID 59332134) has the molecular formula C25H28N6O4S
and a molecular weight of 508.60 g/mol. Its IUPAC name is 2-[5-(2-methoxyethoxy)-3-oxo-1H-isoindol-2-yl]-N-(6-methyl-4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide.
Molecular Properties
| Compound Name | 2-[5-(2-methoxyethoxy)-3-oxo-1H-isoindol-2-yl]-N-(6-methyl-4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide |
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| PubChem CID | 59332134 |
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| Molecular Formula | C25H28N6O4S |
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| Molecular Weight | 508.60 g/mol |
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| Exact Mass | 508.19 |
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| IUPAC Name | 2-[5-(2-methoxyethoxy)-3-oxo-1H-isoindol-2-yl]-N-(6-methyl-4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide |
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| SMILES | COCCOc1ccc2c(c1)C(=O)N(c1nc(C(=O)Nc3cnc(C)cc3N3CCNCC3)cs1)C2 |
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| InChI | InChI=1S/C25H28N6O4S/c1-16-11-22(30-7-5-26-6-8-30)20(13-27-16)28-23(32)21-15-36-25(29-21)31-14-17-3-4-18(35-10-9-34-2)12-19(17)24(31)33/h3-4,11-13,15,26H,5-10,14H2,1-2H3,(H,28,32) |
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| InChIKey | OOGWEZTUOYXMIJ-UHFFFAOYSA-N |
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| XLogP | 2.69 |
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| TPSA | 108.92 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 508.60 |
| LogP ≤ 5 | 2.69 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 9 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-[5-(2-methoxyethoxy)-3-oxo-1H-isoindol-2-yl]-N-(6-methyl-4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-[5-(2-methoxyethoxy)-3-oxo-1H-isoindol-2-yl]-N-(6-methyl-4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide (CID 59332134) is 2-[5-(2-methoxyethoxy)-3-oxo-1H-isoindol-2-yl]-N-(6-methyl-4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-[5-(2-methoxyethoxy)-3-oxo-1H-isoindol-2-yl]-N-(6-methyl-4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-[5-(2-methoxyethoxy)-3-oxo-1H-isoindol-2-yl]-N-(6-methyl-4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide is COCCOc1ccc2c(c1)C(=O)N(c1nc(C(=O)Nc3cnc(C)cc3N3CCNCC3)cs1)C2.
What is the InChIKey of 2-[5-(2-methoxyethoxy)-3-oxo-1H-isoindol-2-yl]-N-(6-methyl-4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide?
The InChIKey is OOGWEZTUOYXMIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N6O4S/c1-16-11-22(30-7-5-26-6-8-30)20(13-27-16)28-23(32)21-15-36-25(29-21)31-14-17-3-4-18(35-10-9-34-2)12-19(17)24(31)33/h3-4,11-13,15,26H,5-10,14H2,1-2H3,(H,28,32).
What are the key properties of 2-[5-(2-methoxyethoxy)-3-oxo-1H-isoindol-2-yl]-N-(6-methyl-4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide?
2-[5-(2-methoxyethoxy)-3-oxo-1H-isoindol-2-yl]-N-(6-methyl-4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide has a molecular weight of 508.60 g/mol, XLogP of 2.69, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(2-methoxyethoxy)-3-oxo-1H-isoindol-2-yl]-N-(6-methyl-4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 59332134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).