About [3-[5-(2-hydroxyethyl)-1H-pyrazol-3-yl]-5-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]-(1-oxo-1,4-thiazinan-4-yl)methanone
[3-[5-(2-hydroxyethyl)-1H-pyrazol-3-yl]-5-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]-(1-oxo-1,4-thiazinan-4-yl)methanone (PubChem CID 141382643) has the molecular formula C22H27F3N4O4S
and a molecular weight of 500.54 g/mol. Its IUPAC name is [3-[5-(2-hydroxyethyl)-1H-pyrazol-3-yl]-5-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]-(1-oxo-1,4-thiazinan-4-yl)methanone.
Molecular Properties
| Compound Name | [3-[5-(2-hydroxyethyl)-1H-pyrazol-3-yl]-5-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]-(1-oxo-1,4-thiazinan-4-yl)methanone |
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| PubChem CID | 141382643 |
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| Molecular Formula | C22H27F3N4O4S |
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| Molecular Weight | 500.54 g/mol |
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| Exact Mass | 500.17 |
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| IUPAC Name | [3-[5-(2-hydroxyethyl)-1H-pyrazol-3-yl]-5-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]-(1-oxo-1,4-thiazinan-4-yl)methanone |
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| SMILES | O=C(N1CCS(=O)CC1)N1CC(c2ccc(OC(F)(F)F)cc2)CC(c2cc(CCO)[nH]n2)C1 |
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| InChI | InChI=1S/C22H27F3N4O4S/c23-22(24,25)33-19-3-1-15(2-4-19)16-11-17(20-12-18(5-8-30)26-27-20)14-29(13-16)21(31)28-6-9-34(32)10-7-28/h1-4,12,16-17,30H,5-11,13-14H2,(H,26,27) |
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| InChIKey | ZJCYXEPNVOUNIF-UHFFFAOYSA-N |
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| XLogP | 2.60 |
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| TPSA | 98.76 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 5 |
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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
1 violation
| Rule | Value |
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| MW ≤ 500 | 500.54 |
| LogP ≤ 5 | 2.60 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 5 |
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Frequently Asked Questions
What is the IUPAC name of [3-[5-(2-hydroxyethyl)-1H-pyrazol-3-yl]-5-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]-(1-oxo-1,4-thiazinan-4-yl)methanone?
The IUPAC name of [3-[5-(2-hydroxyethyl)-1H-pyrazol-3-yl]-5-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]-(1-oxo-1,4-thiazinan-4-yl)methanone (CID 141382643) is [3-[5-(2-hydroxyethyl)-1H-pyrazol-3-yl]-5-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]-(1-oxo-1,4-thiazinan-4-yl)methanone.
What is the SMILES notation for [3-[5-(2-hydroxyethyl)-1H-pyrazol-3-yl]-5-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]-(1-oxo-1,4-thiazinan-4-yl)methanone?
The canonical SMILES for [3-[5-(2-hydroxyethyl)-1H-pyrazol-3-yl]-5-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]-(1-oxo-1,4-thiazinan-4-yl)methanone is O=C(N1CCS(=O)CC1)N1CC(c2ccc(OC(F)(F)F)cc2)CC(c2cc(CCO)[nH]n2)C1.
What is the InChIKey of [3-[5-(2-hydroxyethyl)-1H-pyrazol-3-yl]-5-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]-(1-oxo-1,4-thiazinan-4-yl)methanone?
The InChIKey is ZJCYXEPNVOUNIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27F3N4O4S/c23-22(24,25)33-19-3-1-15(2-4-19)16-11-17(20-12-18(5-8-30)26-27-20)14-29(13-16)21(31)28-6-9-34(32)10-7-28/h1-4,12,16-17,30H,5-11,13-14H2,(H,26,27).
What are the key properties of [3-[5-(2-hydroxyethyl)-1H-pyrazol-3-yl]-5-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]-(1-oxo-1,4-thiazinan-4-yl)methanone?
[3-[5-(2-hydroxyethyl)-1H-pyrazol-3-yl]-5-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]-(1-oxo-1,4-thiazinan-4-yl)methanone has a molecular weight of 500.54 g/mol, XLogP of 2.60, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[5-(2-hydroxyethyl)-1H-pyrazol-3-yl]-5-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]-(1-oxo-1,4-thiazinan-4-yl)methanone is sourced from PubChem (CID 141382643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).