About [1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-3-(trifluoromethyl)pyrazol-4-yl] N-(1-propan-2-ylpiperidin-4-yl)carbamate
[1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-3-(trifluoromethyl)pyrazol-4-yl] N-(1-propan-2-ylpiperidin-4-yl)carbamate (PubChem CID 68807557) has the molecular formula C21H23ClF3N5O3S
and a molecular weight of 517.96 g/mol. Its IUPAC name is [1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-3-(trifluoromethyl)pyrazol-4-yl] N-(1-propan-2-ylpiperidin-4-yl)carbamate.
Molecular Properties
| Compound Name | [1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-3-(trifluoromethyl)pyrazol-4-yl] N-(1-propan-2-ylpiperidin-4-yl)carbamate |
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| PubChem CID | 68807557 |
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| Molecular Formula | C21H23ClF3N5O3S |
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| Molecular Weight | 517.96 g/mol |
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| Exact Mass | 517.12 |
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| IUPAC Name | [1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-3-(trifluoromethyl)pyrazol-4-yl] N-(1-propan-2-ylpiperidin-4-yl)carbamate |
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| SMILES | CC(C)N1CCC(NC(=O)Oc2cn(Cc3cc(-c4ccc(Cl)s4)on3)nc2C(F)(F)F)CC1 |
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| InChI | InChI=1S/C21H23ClF3N5O3S/c1-12(2)29-7-5-13(6-8-29)26-20(31)32-16-11-30(27-19(16)21(23,24)25)10-14-9-15(33-28-14)17-3-4-18(22)34-17/h3-4,9,11-13H,5-8,10H2,1-2H3,(H,26,31) |
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| InChIKey | NXKXQGDXUBYWIJ-UHFFFAOYSA-N |
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| XLogP | 5.28 |
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| TPSA | 85.42 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 6 |
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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 | 517.96 |
| LogP ≤ 5 | 5.28 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of [1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-3-(trifluoromethyl)pyrazol-4-yl] N-(1-propan-2-ylpiperidin-4-yl)carbamate?
The IUPAC name of [1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-3-(trifluoromethyl)pyrazol-4-yl] N-(1-propan-2-ylpiperidin-4-yl)carbamate (CID 68807557) is [1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-3-(trifluoromethyl)pyrazol-4-yl] N-(1-propan-2-ylpiperidin-4-yl)carbamate.
What is the SMILES notation for [1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-3-(trifluoromethyl)pyrazol-4-yl] N-(1-propan-2-ylpiperidin-4-yl)carbamate?
The canonical SMILES for [1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-3-(trifluoromethyl)pyrazol-4-yl] N-(1-propan-2-ylpiperidin-4-yl)carbamate is CC(C)N1CCC(NC(=O)Oc2cn(Cc3cc(-c4ccc(Cl)s4)on3)nc2C(F)(F)F)CC1.
What is the InChIKey of [1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-3-(trifluoromethyl)pyrazol-4-yl] N-(1-propan-2-ylpiperidin-4-yl)carbamate?
The InChIKey is NXKXQGDXUBYWIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClF3N5O3S/c1-12(2)29-7-5-13(6-8-29)26-20(31)32-16-11-30(27-19(16)21(23,24)25)10-14-9-15(33-28-14)17-3-4-18(22)34-17/h3-4,9,11-13H,5-8,10H2,1-2H3,(H,26,31).
What are the key properties of [1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-3-(trifluoromethyl)pyrazol-4-yl] N-(1-propan-2-ylpiperidin-4-yl)carbamate?
[1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-3-(trifluoromethyl)pyrazol-4-yl] N-(1-propan-2-ylpiperidin-4-yl)carbamate has a molecular weight of 517.96 g/mol, XLogP of 5.28, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-3-(trifluoromethyl)pyrazol-4-yl] N-(1-propan-2-ylpiperidin-4-yl)carbamate is sourced from PubChem (CID 68807557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).