About ethyl 1-[5-[[4-[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylate
ethyl 1-[5-[[4-[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylate (PubChem CID 118630415) has the molecular formula C27H29F3N6O4S
and a molecular weight of 590.63 g/mol. Its IUPAC name is ethyl 1-[5-[[4-[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylate.
Molecular Properties
| Compound Name | ethyl 1-[5-[[4-[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylate |
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| PubChem CID | 118630415 |
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| Molecular Formula | C27H29F3N6O4S |
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| Molecular Weight | 590.63 g/mol |
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| Exact Mass | 590.19 |
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| IUPAC Name | ethyl 1-[5-[[4-[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylate |
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| SMILES | CCOC(=O)C1CCN(c2cnc(C(=O)Nc3nc(-c4ccc(N5CCOCC5)c(C(F)(F)F)c4)cs3)cn2)CC1 |
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| InChI | InChI=1S/C27H29F3N6O4S/c1-2-40-25(38)17-5-7-36(8-6-17)23-15-31-20(14-32-23)24(37)34-26-33-21(16-41-26)18-3-4-22(19(13-18)27(28,29)30)35-9-11-39-12-10-35/h3-4,13-17H,2,5-12H2,1H3,(H,33,34,37) |
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| InChIKey | IFTMXBJQTOTAFW-UHFFFAOYSA-N |
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| XLogP | 4.49 |
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| TPSA | 109.78 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 41 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 590.63 |
| LogP ≤ 5 | 4.49 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 10 |
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Frequently Asked Questions
What is the IUPAC name of ethyl 1-[5-[[4-[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[5-[[4-[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylate (CID 118630415) is ethyl 1-[5-[[4-[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[5-[[4-[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[5-[[4-[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylate is CCOC(=O)C1CCN(c2cnc(C(=O)Nc3nc(-c4ccc(N5CCOCC5)c(C(F)(F)F)c4)cs3)cn2)CC1.
What is the InChIKey of ethyl 1-[5-[[4-[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylate?
The InChIKey is IFTMXBJQTOTAFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F3N6O4S/c1-2-40-25(38)17-5-7-36(8-6-17)23-15-31-20(14-32-23)24(37)34-26-33-21(16-41-26)18-3-4-22(19(13-18)27(28,29)30)35-9-11-39-12-10-35/h3-4,13-17H,2,5-12H2,1H3,(H,33,34,37).
What are the key properties of ethyl 1-[5-[[4-[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylate?
ethyl 1-[5-[[4-[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylate has a molecular weight of 590.63 g/mol, XLogP of 4.49, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[5-[[4-[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylate is sourced from PubChem (CID 118630415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).