About 2-[5-[2-(2-methoxyethoxy)ethoxy]-3-methyl-2-oxobenzimidazol-1-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide
2-[5-[2-(2-methoxyethoxy)ethoxy]-3-methyl-2-oxobenzimidazol-1-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide (PubChem CID 59332023) has the molecular formula C26H31N7O5S
and a molecular weight of 553.65 g/mol. Its IUPAC name is 2-[5-[2-(2-methoxyethoxy)ethoxy]-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-(2-methoxyethoxy)ethoxy]-3-methyl-2-oxobenzimidazol-1-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide |
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| PubChem CID | 59332023 |
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| Molecular Formula | C26H31N7O5S |
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| Molecular Weight | 553.65 g/mol |
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| Exact Mass | 553.21 |
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| IUPAC Name | 2-[5-[2-(2-methoxyethoxy)ethoxy]-3-methyl-2-oxobenzimidazol-1-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide |
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| SMILES | COCCOCCOc1ccc2c(c1)n(C)c(=O)n2-c1nc(C(=O)Nc2cnccc2N2CCNCC2)cs1 |
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| InChI | InChI=1S/C26H31N7O5S/c1-31-23-15-18(38-14-13-37-12-11-36-2)3-4-22(23)33(26(31)35)25-30-20(17-39-25)24(34)29-19-16-28-6-5-21(19)32-9-7-27-8-10-32/h3-6,15-17,27H,7-14H2,1-2H3,(H,29,34) |
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| InChIKey | LOPIEJMYVWLUHD-UHFFFAOYSA-N |
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| XLogP | 1.88 |
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| TPSA | 124.77 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 12 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 553.65 |
| LogP ≤ 5 | 1.88 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 12 |
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-(2-methoxyethoxy)ethoxy]-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-(2-methoxyethoxy)ethoxy]-3-methyl-2-oxobenzimidazol-1-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide (CID 59332023) is 2-[5-[2-(2-methoxyethoxy)ethoxy]-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-(2-methoxyethoxy)ethoxy]-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-(2-methoxyethoxy)ethoxy]-3-methyl-2-oxobenzimidazol-1-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide is COCCOCCOc1ccc2c(c1)n(C)c(=O)n2-c1nc(C(=O)Nc2cnccc2N2CCNCC2)cs1.
What is the InChIKey of 2-[5-[2-(2-methoxyethoxy)ethoxy]-3-methyl-2-oxobenzimidazol-1-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide?
The InChIKey is LOPIEJMYVWLUHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N7O5S/c1-31-23-15-18(38-14-13-37-12-11-36-2)3-4-22(23)33(26(31)35)25-30-20(17-39-25)24(34)29-19-16-28-6-5-21(19)32-9-7-27-8-10-32/h3-6,15-17,27H,7-14H2,1-2H3,(H,29,34).
What are the key properties of 2-[5-[2-(2-methoxyethoxy)ethoxy]-3-methyl-2-oxobenzimidazol-1-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide?
2-[5-[2-(2-methoxyethoxy)ethoxy]-3-methyl-2-oxobenzimidazol-1-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide has a molecular weight of 553.65 g/mol, XLogP of 1.88, 11 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[2-(2-methoxyethoxy)ethoxy]-3-methyl-2-oxobenzimidazol-1-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 59332023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).