About 2-[3-methyl-5-[2-(methylamino)ethoxy]-2-oxobenzimidazol-1-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide
2-[3-methyl-5-[2-(methylamino)ethoxy]-2-oxobenzimidazol-1-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide (PubChem CID 59332026) has the molecular formula C24H28N8O3S
and a molecular weight of 508.61 g/mol. Its IUPAC name is 2-[3-methyl-5-[2-(methylamino)ethoxy]-2-oxobenzimidazol-1-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide.
Molecular Properties
| Compound Name | 2-[3-methyl-5-[2-(methylamino)ethoxy]-2-oxobenzimidazol-1-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide |
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| PubChem CID | 59332026 |
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| Molecular Formula | C24H28N8O3S |
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| Molecular Weight | 508.61 g/mol |
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| Exact Mass | 508.20 |
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| IUPAC Name | 2-[3-methyl-5-[2-(methylamino)ethoxy]-2-oxobenzimidazol-1-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide |
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| SMILES | CNCCOc1ccc2c(c1)n(C)c(=O)n2-c1nc(C(=O)Nc2cnccc2N2CCNCC2)cs1 |
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| InChI | InChI=1S/C24H28N8O3S/c1-25-9-12-35-16-3-4-20-21(13-16)30(2)24(34)32(20)23-29-18(15-36-23)22(33)28-17-14-27-6-5-19(17)31-10-7-26-8-11-31/h3-6,13-15,25-26H,7-12H2,1-2H3,(H,28,33) |
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| InChIKey | ZZVZKGIINXQMBK-UHFFFAOYSA-N |
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| XLogP | 1.44 |
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| TPSA | 118.34 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 11 |
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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
2 violations
| Rule | Value |
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| MW ≤ 500 | 508.61 |
| LogP ≤ 5 | 1.44 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 11 |
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-[3-methyl-5-[2-(methylamino)ethoxy]-2-oxobenzimidazol-1-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-[3-methyl-5-[2-(methylamino)ethoxy]-2-oxobenzimidazol-1-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide (CID 59332026) is 2-[3-methyl-5-[2-(methylamino)ethoxy]-2-oxobenzimidazol-1-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-[3-methyl-5-[2-(methylamino)ethoxy]-2-oxobenzimidazol-1-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-[3-methyl-5-[2-(methylamino)ethoxy]-2-oxobenzimidazol-1-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide is CNCCOc1ccc2c(c1)n(C)c(=O)n2-c1nc(C(=O)Nc2cnccc2N2CCNCC2)cs1.
What is the InChIKey of 2-[3-methyl-5-[2-(methylamino)ethoxy]-2-oxobenzimidazol-1-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide?
The InChIKey is ZZVZKGIINXQMBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N8O3S/c1-25-9-12-35-16-3-4-20-21(13-16)30(2)24(34)32(20)23-29-18(15-36-23)22(33)28-17-14-27-6-5-19(17)31-10-7-26-8-11-31/h3-6,13-15,25-26H,7-12H2,1-2H3,(H,28,33).
What are the key properties of 2-[3-methyl-5-[2-(methylamino)ethoxy]-2-oxobenzimidazol-1-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide?
2-[3-methyl-5-[2-(methylamino)ethoxy]-2-oxobenzimidazol-1-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide has a molecular weight of 508.61 g/mol, XLogP of 1.44, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-methyl-5-[2-(methylamino)ethoxy]-2-oxobenzimidazol-1-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 59332026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).