About 2-[5-(2-hydroperoxyethoxy)-3-oxo-1H-isoindol-2-yl]-N-(6-methyl-4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide
2-[5-(2-hydroperoxyethoxy)-3-oxo-1H-isoindol-2-yl]-N-(6-methyl-4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide (PubChem CID 59332367) has the molecular formula C24H26N6O5S
and a molecular weight of 510.58 g/mol. Its IUPAC name is 2-[5-(2-hydroperoxyethoxy)-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-hydroperoxyethoxy)-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 | 59332367 |
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| Molecular Formula | C24H26N6O5S |
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| Molecular Weight | 510.58 g/mol |
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| Exact Mass | 510.17 |
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| IUPAC Name | 2-[5-(2-hydroperoxyethoxy)-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 | Cc1cc(N2CCNCC2)c(NC(=O)c2csc(N3Cc4ccc(OCCOO)cc4C3=O)n2)cn1 |
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| InChI | InChI=1S/C24H26N6O5S/c1-15-10-21(29-6-4-25-5-7-29)19(12-26-15)27-22(31)20-14-36-24(28-20)30-13-16-2-3-17(34-8-9-35-33)11-18(16)23(30)32/h2-3,10-12,14,25,33H,4-9,13H2,1H3,(H,27,31) |
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| InChIKey | FWICAEJMHDAFLQ-UHFFFAOYSA-N |
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| XLogP | 2.54 |
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| TPSA | 129.15 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 10 |
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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 | 510.58 |
| LogP ≤ 5 | 2.54 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 10 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-[5-(2-hydroperoxyethoxy)-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-hydroperoxyethoxy)-3-oxo-1H-isoindol-2-yl]-N-(6-methyl-4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide (CID 59332367) is 2-[5-(2-hydroperoxyethoxy)-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-hydroperoxyethoxy)-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-hydroperoxyethoxy)-3-oxo-1H-isoindol-2-yl]-N-(6-methyl-4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide is Cc1cc(N2CCNCC2)c(NC(=O)c2csc(N3Cc4ccc(OCCOO)cc4C3=O)n2)cn1.
What is the InChIKey of 2-[5-(2-hydroperoxyethoxy)-3-oxo-1H-isoindol-2-yl]-N-(6-methyl-4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide?
The InChIKey is FWICAEJMHDAFLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N6O5S/c1-15-10-21(29-6-4-25-5-7-29)19(12-26-15)27-22(31)20-14-36-24(28-20)30-13-16-2-3-17(34-8-9-35-33)11-18(16)23(30)32/h2-3,10-12,14,25,33H,4-9,13H2,1H3,(H,27,31).
What are the key properties of 2-[5-(2-hydroperoxyethoxy)-3-oxo-1H-isoindol-2-yl]-N-(6-methyl-4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide?
2-[5-(2-hydroperoxyethoxy)-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 510.58 g/mol, XLogP of 2.54, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(2-hydroperoxyethoxy)-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 59332367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).