About 4-[4-[(Z)-[2-(3-hydroxypiperidin-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]-2-methoxyphenoxy]-3-(trifluoromethyl)benzonitrile
4-[4-[(Z)-[2-(3-hydroxypiperidin-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]-2-methoxyphenoxy]-3-(trifluoromethyl)benzonitrile (PubChem CID 25017088) has the molecular formula C24H20F3N3O4S
and a molecular weight of 503.50 g/mol. Its IUPAC name is 4-[4-[(Z)-[2-(3-hydroxypiperidin-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]-2-methoxyphenoxy]-3-(trifluoromethyl)benzonitrile.
Molecular Properties
| Compound Name | 4-[4-[(Z)-[2-(3-hydroxypiperidin-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]-2-methoxyphenoxy]-3-(trifluoromethyl)benzonitrile |
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| PubChem CID | 25017088 |
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| Molecular Formula | C24H20F3N3O4S |
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| Molecular Weight | 503.50 g/mol |
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| Exact Mass | 503.11 |
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| IUPAC Name | 4-[4-[(Z)-[2-(3-hydroxypiperidin-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]-2-methoxyphenoxy]-3-(trifluoromethyl)benzonitrile |
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| SMILES | COc1cc(/C=C2\SC(N3CCCC(O)C3)=NC2=O)ccc1Oc1ccc(C#N)cc1C(F)(F)F |
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| InChI | InChI=1S/C24H20F3N3O4S/c1-33-20-10-14(11-21-22(32)29-23(35-21)30-8-2-3-16(31)13-30)4-7-19(20)34-18-6-5-15(12-28)9-17(18)24(25,26)27/h4-7,9-11,16,31H,2-3,8,13H2,1H3/b21-11- |
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| InChIKey | UCVUGJVHSDPNRH-NHDPSOOVSA-N |
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| XLogP | 4.80 |
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| TPSA | 95.15 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 4 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 503.50 |
| LogP ≤ 5 | 4.80 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'ene_five_het_B(90)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 4-[4-[(Z)-[2-(3-hydroxypiperidin-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]-2-methoxyphenoxy]-3-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[4-[(Z)-[2-(3-hydroxypiperidin-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]-2-methoxyphenoxy]-3-(trifluoromethyl)benzonitrile (CID 25017088) is 4-[4-[(Z)-[2-(3-hydroxypiperidin-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]-2-methoxyphenoxy]-3-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[4-[(Z)-[2-(3-hydroxypiperidin-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]-2-methoxyphenoxy]-3-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[4-[(Z)-[2-(3-hydroxypiperidin-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]-2-methoxyphenoxy]-3-(trifluoromethyl)benzonitrile is COc1cc(/C=C2\SC(N3CCCC(O)C3)=NC2=O)ccc1Oc1ccc(C#N)cc1C(F)(F)F.
What is the InChIKey of 4-[4-[(Z)-[2-(3-hydroxypiperidin-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]-2-methoxyphenoxy]-3-(trifluoromethyl)benzonitrile?
The InChIKey is UCVUGJVHSDPNRH-NHDPSOOVSA-N. The full InChI is InChI=1S/C24H20F3N3O4S/c1-33-20-10-14(11-21-22(32)29-23(35-21)30-8-2-3-16(31)13-30)4-7-19(20)34-18-6-5-15(12-28)9-17(18)24(25,26)27/h4-7,9-11,16,31H,2-3,8,13H2,1H3/b21-11-.
What are the key properties of 4-[4-[(Z)-[2-(3-hydroxypiperidin-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]-2-methoxyphenoxy]-3-(trifluoromethyl)benzonitrile?
4-[4-[(Z)-[2-(3-hydroxypiperidin-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]-2-methoxyphenoxy]-3-(trifluoromethyl)benzonitrile has a molecular weight of 503.50 g/mol, XLogP of 4.80, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(Z)-[2-(3-hydroxypiperidin-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]-2-methoxyphenoxy]-3-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 25017088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).