About 2-[5-(2-methoxyethoxy)-3-methyl-2-oxobenzimidazol-1-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide
2-[5-(2-methoxyethoxy)-3-methyl-2-oxobenzimidazol-1-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide (PubChem CID 59332086) has the molecular formula C24H27N7O4S
and a molecular weight of 509.59 g/mol. Its IUPAC name is 2-[5-(2-methoxyethoxy)-3-methyl-2-oxobenzimidazol-1-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide.
Molecular Properties
| Compound Name | 2-[5-(2-methoxyethoxy)-3-methyl-2-oxobenzimidazol-1-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide |
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| PubChem CID | 59332086 |
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| Molecular Formula | C24H27N7O4S |
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| Molecular Weight | 509.59 g/mol |
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| Exact Mass | 509.18 |
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| IUPAC Name | 2-[5-(2-methoxyethoxy)-3-methyl-2-oxobenzimidazol-1-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide |
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| SMILES | COCCOc1ccc2c(c1)n(C)c(=O)n2-c1nc(C(=O)Nc2cnccc2N2CCNCC2)cs1 |
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| InChI | InChI=1S/C24H27N7O4S/c1-29-21-13-16(35-12-11-34-2)3-4-20(21)31(24(29)33)23-28-18(15-36-23)22(32)27-17-14-26-6-5-19(17)30-9-7-25-8-10-30/h3-6,13-15,25H,7-12H2,1-2H3,(H,27,32) |
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| InChIKey | ODNFSLXXBFYJQP-UHFFFAOYSA-N |
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| XLogP | 1.87 |
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| TPSA | 115.54 Ų |
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| H-Bond Donors | 2 |
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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 | 509.59 |
| LogP ≤ 5 | 1.87 |
| H-Bond Donors ≤ 5 | 2 |
| 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-[5-(2-methoxyethoxy)-3-methyl-2-oxobenzimidazol-1-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-[5-(2-methoxyethoxy)-3-methyl-2-oxobenzimidazol-1-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide (CID 59332086) is 2-[5-(2-methoxyethoxy)-3-methyl-2-oxobenzimidazol-1-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-[5-(2-methoxyethoxy)-3-methyl-2-oxobenzimidazol-1-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-[5-(2-methoxyethoxy)-3-methyl-2-oxobenzimidazol-1-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide is COCCOc1ccc2c(c1)n(C)c(=O)n2-c1nc(C(=O)Nc2cnccc2N2CCNCC2)cs1.
What is the InChIKey of 2-[5-(2-methoxyethoxy)-3-methyl-2-oxobenzimidazol-1-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide?
The InChIKey is ODNFSLXXBFYJQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N7O4S/c1-29-21-13-16(35-12-11-34-2)3-4-20(21)31(24(29)33)23-28-18(15-36-23)22(32)27-17-14-26-6-5-19(17)30-9-7-25-8-10-30/h3-6,13-15,25H,7-12H2,1-2H3,(H,27,32).
What are the key properties of 2-[5-(2-methoxyethoxy)-3-methyl-2-oxobenzimidazol-1-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide?
2-[5-(2-methoxyethoxy)-3-methyl-2-oxobenzimidazol-1-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide has a molecular weight of 509.59 g/mol, XLogP of 1.87, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(2-methoxyethoxy)-3-methyl-2-oxobenzimidazol-1-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 59332086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).