About tert-butyl 4-[3-[[2-(3-cyclopropyl-2-oxobenzimidazol-1-yl)-1,3-thiazole-4-carbonyl]amino]-4-pyridinyl]piperazine-1-carboxylate
tert-butyl 4-[3-[[2-(3-cyclopropyl-2-oxobenzimidazol-1-yl)-1,3-thiazole-4-carbonyl]amino]-4-pyridinyl]piperazine-1-carboxylate (PubChem CID 59332123) has the molecular formula C28H31N7O4S
and a molecular weight of 561.67 g/mol. Its IUPAC name is tert-butyl 4-[3-[[2-(3-cyclopropyl-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-cyclopropyl-2-oxobenzimidazol-1-yl)-1,3-thiazole-4-carbonyl]amino]-4-pyridinyl]piperazine-1-carboxylate |
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| PubChem CID | 59332123 |
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| Molecular Formula | C28H31N7O4S |
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| Molecular Weight | 561.67 g/mol |
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| Exact Mass | 561.22 |
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| IUPAC Name | tert-butyl 4-[3-[[2-(3-cyclopropyl-2-oxobenzimidazol-1-yl)-1,3-thiazole-4-carbonyl]amino]-4-pyridinyl]piperazine-1-carboxylate |
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| SMILES | CC(C)(C)OC(=O)N1CCN(c2ccncc2NC(=O)c2csc(-n3c(=O)n(C4CC4)c4ccccc43)n2)CC1 |
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| InChI | InChI=1S/C28H31N7O4S/c1-28(2,3)39-27(38)33-14-12-32(13-15-33)21-10-11-29-16-19(21)30-24(36)20-17-40-25(31-20)35-23-7-5-4-6-22(23)34(26(35)37)18-8-9-18/h4-7,10-11,16-18H,8-9,12-15H2,1-3H3,(H,30,36) |
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| InChIKey | NZXDSZALEVUZIN-UHFFFAOYSA-N |
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| XLogP | 4.29 |
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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 | 5 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 561.67 |
| LogP ≤ 5 | 4.29 |
| 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-cyclopropyl-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-cyclopropyl-2-oxobenzimidazol-1-yl)-1,3-thiazole-4-carbonyl]amino]-4-pyridinyl]piperazine-1-carboxylate (CID 59332123) is tert-butyl 4-[3-[[2-(3-cyclopropyl-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-cyclopropyl-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-cyclopropyl-2-oxobenzimidazol-1-yl)-1,3-thiazole-4-carbonyl]amino]-4-pyridinyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2ccncc2NC(=O)c2csc(-n3c(=O)n(C4CC4)c4ccccc43)n2)CC1.
What is the InChIKey of tert-butyl 4-[3-[[2-(3-cyclopropyl-2-oxobenzimidazol-1-yl)-1,3-thiazole-4-carbonyl]amino]-4-pyridinyl]piperazine-1-carboxylate?
The InChIKey is NZXDSZALEVUZIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N7O4S/c1-28(2,3)39-27(38)33-14-12-32(13-15-33)21-10-11-29-16-19(21)30-24(36)20-17-40-25(31-20)35-23-7-5-4-6-22(23)34(26(35)37)18-8-9-18/h4-7,10-11,16-18H,8-9,12-15H2,1-3H3,(H,30,36).
What are the key properties of tert-butyl 4-[3-[[2-(3-cyclopropyl-2-oxobenzimidazol-1-yl)-1,3-thiazole-4-carbonyl]amino]-4-pyridinyl]piperazine-1-carboxylate?
tert-butyl 4-[3-[[2-(3-cyclopropyl-2-oxobenzimidazol-1-yl)-1,3-thiazole-4-carbonyl]amino]-4-pyridinyl]piperazine-1-carboxylate has a molecular weight of 561.67 g/mol, XLogP of 4.29, 5 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-cyclopropyl-2-oxobenzimidazol-1-yl)-1,3-thiazole-4-carbonyl]amino]-4-pyridinyl]piperazine-1-carboxylate is sourced from PubChem (CID 59332123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).