About tert-butyl 4-[3-[[2-(3-methyl-2-oxobenzimidazol-1-yl)-1,3-thiazole-4-carbonyl]amino]-4-pyridinyl]piperazine-1-carboxylate
tert-butyl 4-[3-[[2-(3-methyl-2-oxobenzimidazol-1-yl)-1,3-thiazole-4-carbonyl]amino]-4-pyridinyl]piperazine-1-carboxylate (PubChem CID 59332131) has the molecular formula C26H29N7O4S
and a molecular weight of 535.63 g/mol. Its IUPAC name is tert-butyl 4-[3-[[2-(3-methyl-2-oxobenzimidazol-1-yl)-1,3-thiazole-4-carbonyl]amino]-4-pyridinyl]piperazine-1-carboxylate.
Molecular Properties
| Compound Name | tert-butyl 4-[3-[[2-(3-methyl-2-oxobenzimidazol-1-yl)-1,3-thiazole-4-carbonyl]amino]-4-pyridinyl]piperazine-1-carboxylate |
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| PubChem CID | 59332131 |
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| Molecular Formula | C26H29N7O4S |
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| Molecular Weight | 535.63 g/mol |
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| Exact Mass | 535.20 |
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| IUPAC Name | tert-butyl 4-[3-[[2-(3-methyl-2-oxobenzimidazol-1-yl)-1,3-thiazole-4-carbonyl]amino]-4-pyridinyl]piperazine-1-carboxylate |
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| SMILES | Cn1c(=O)n(-c2nc(C(=O)Nc3cnccc3N3CCN(C(=O)OC(C)(C)C)CC3)cs2)c2ccccc21 |
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| InChI | InChI=1S/C26H29N7O4S/c1-26(2,3)37-25(36)32-13-11-31(12-14-32)19-9-10-27-15-17(19)28-22(34)18-16-38-23(29-18)33-21-8-6-5-7-20(21)30(4)24(33)35/h5-10,15-16H,11-14H2,1-4H3,(H,28,34) |
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| InChIKey | QSRACVSQGVJWNI-UHFFFAOYSA-N |
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| XLogP | 3.49 |
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| TPSA | 114.59 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 4 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 535.63 |
| LogP ≤ 5 | 3.49 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 10 |
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Frequently Asked Questions
What is the IUPAC name of tert-butyl 4-[3-[[2-(3-methyl-2-oxobenzimidazol-1-yl)-1,3-thiazole-4-carbonyl]amino]-4-pyridinyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-[[2-(3-methyl-2-oxobenzimidazol-1-yl)-1,3-thiazole-4-carbonyl]amino]-4-pyridinyl]piperazine-1-carboxylate (CID 59332131) is tert-butyl 4-[3-[[2-(3-methyl-2-oxobenzimidazol-1-yl)-1,3-thiazole-4-carbonyl]amino]-4-pyridinyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-[[2-(3-methyl-2-oxobenzimidazol-1-yl)-1,3-thiazole-4-carbonyl]amino]-4-pyridinyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-[[2-(3-methyl-2-oxobenzimidazol-1-yl)-1,3-thiazole-4-carbonyl]amino]-4-pyridinyl]piperazine-1-carboxylate is Cn1c(=O)n(-c2nc(C(=O)Nc3cnccc3N3CCN(C(=O)OC(C)(C)C)CC3)cs2)c2ccccc21.
What is the InChIKey of tert-butyl 4-[3-[[2-(3-methyl-2-oxobenzimidazol-1-yl)-1,3-thiazole-4-carbonyl]amino]-4-pyridinyl]piperazine-1-carboxylate?
The InChIKey is QSRACVSQGVJWNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N7O4S/c1-26(2,3)37-25(36)32-13-11-31(12-14-32)19-9-10-27-15-17(19)28-22(34)18-16-38-23(29-18)33-21-8-6-5-7-20(21)30(4)24(33)35/h5-10,15-16H,11-14H2,1-4H3,(H,28,34).
What are the key properties of tert-butyl 4-[3-[[2-(3-methyl-2-oxobenzimidazol-1-yl)-1,3-thiazole-4-carbonyl]amino]-4-pyridinyl]piperazine-1-carboxylate?
tert-butyl 4-[3-[[2-(3-methyl-2-oxobenzimidazol-1-yl)-1,3-thiazole-4-carbonyl]amino]-4-pyridinyl]piperazine-1-carboxylate has a molecular weight of 535.63 g/mol, XLogP of 3.49, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-[[2-(3-methyl-2-oxobenzimidazol-1-yl)-1,3-thiazole-4-carbonyl]amino]-4-pyridinyl]piperazine-1-carboxylate is sourced from PubChem (CID 59332131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).