About tert-butyl 4-[[4-(4-fluorophenyl)-5-(2-methylsulfanylpyrimidin-4-yl)-1,3-thiazol-2-yl]amino]piperidine-1-carboxylate
tert-butyl 4-[[4-(4-fluorophenyl)-5-(2-methylsulfanylpyrimidin-4-yl)-1,3-thiazol-2-yl]amino]piperidine-1-carboxylate (PubChem CID 15604243) has the molecular formula C24H28FN5O2S2
and a molecular weight of 501.65 g/mol. Its IUPAC name is tert-butyl 4-[[4-(4-fluorophenyl)-5-(2-methylsulfanylpyrimidin-4-yl)-1,3-thiazol-2-yl]amino]piperidine-1-carboxylate.
Molecular Properties
| Compound Name | tert-butyl 4-[[4-(4-fluorophenyl)-5-(2-methylsulfanylpyrimidin-4-yl)-1,3-thiazol-2-yl]amino]piperidine-1-carboxylate |
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| PubChem CID | 15604243 |
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| Molecular Formula | C24H28FN5O2S2 |
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| Molecular Weight | 501.65 g/mol |
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| Exact Mass | 501.17 |
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| IUPAC Name | tert-butyl 4-[[4-(4-fluorophenyl)-5-(2-methylsulfanylpyrimidin-4-yl)-1,3-thiazol-2-yl]amino]piperidine-1-carboxylate |
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| SMILES | CSc1nccc(-c2sc(NC3CCN(C(=O)OC(C)(C)C)CC3)nc2-c2ccc(F)cc2)n1 |
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| InChI | InChI=1S/C24H28FN5O2S2/c1-24(2,3)32-23(31)30-13-10-17(11-14-30)27-22-29-19(15-5-7-16(25)8-6-15)20(34-22)18-9-12-26-21(28-18)33-4/h5-9,12,17H,10-11,13-14H2,1-4H3,(H,27,29) |
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| InChIKey | OSDLALPDAZHFNY-UHFFFAOYSA-N |
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| XLogP | 5.94 |
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| TPSA | 80.24 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 34 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 501.65 |
| LogP ≤ 5 | 5.94 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of tert-butyl 4-[[4-(4-fluorophenyl)-5-(2-methylsulfanylpyrimidin-4-yl)-1,3-thiazol-2-yl]amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[4-(4-fluorophenyl)-5-(2-methylsulfanylpyrimidin-4-yl)-1,3-thiazol-2-yl]amino]piperidine-1-carboxylate (CID 15604243) is tert-butyl 4-[[4-(4-fluorophenyl)-5-(2-methylsulfanylpyrimidin-4-yl)-1,3-thiazol-2-yl]amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[4-(4-fluorophenyl)-5-(2-methylsulfanylpyrimidin-4-yl)-1,3-thiazol-2-yl]amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[4-(4-fluorophenyl)-5-(2-methylsulfanylpyrimidin-4-yl)-1,3-thiazol-2-yl]amino]piperidine-1-carboxylate is CSc1nccc(-c2sc(NC3CCN(C(=O)OC(C)(C)C)CC3)nc2-c2ccc(F)cc2)n1.
What is the InChIKey of tert-butyl 4-[[4-(4-fluorophenyl)-5-(2-methylsulfanylpyrimidin-4-yl)-1,3-thiazol-2-yl]amino]piperidine-1-carboxylate?
The InChIKey is OSDLALPDAZHFNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28FN5O2S2/c1-24(2,3)32-23(31)30-13-10-17(11-14-30)27-22-29-19(15-5-7-16(25)8-6-15)20(34-22)18-9-12-26-21(28-18)33-4/h5-9,12,17H,10-11,13-14H2,1-4H3,(H,27,29).
What are the key properties of tert-butyl 4-[[4-(4-fluorophenyl)-5-(2-methylsulfanylpyrimidin-4-yl)-1,3-thiazol-2-yl]amino]piperidine-1-carboxylate?
tert-butyl 4-[[4-(4-fluorophenyl)-5-(2-methylsulfanylpyrimidin-4-yl)-1,3-thiazol-2-yl]amino]piperidine-1-carboxylate has a molecular weight of 501.65 g/mol, XLogP of 5.94, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[4-(4-fluorophenyl)-5-(2-methylsulfanylpyrimidin-4-yl)-1,3-thiazol-2-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 15604243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).