About 5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-(1H-indazol-5-yl)ethenyl]-2-[methyl-(1-methylpiperidin-4-yl)amino]-1,3-thiazol-4-ol
5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-(1H-indazol-5-yl)ethenyl]-2-[methyl-(1-methylpiperidin-4-yl)amino]-1,3-thiazol-4-ol (PubChem CID 123322855) has the molecular formula C26H25ClF3N5OS
and a molecular weight of 548.03 g/mol. Its IUPAC name is 5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-(1H-indazol-5-yl)ethenyl]-2-[methyl-(1-methylpiperidin-4-yl)amino]-1,3-thiazol-4-ol.
Molecular Properties
| Compound Name | 5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-(1H-indazol-5-yl)ethenyl]-2-[methyl-(1-methylpiperidin-4-yl)amino]-1,3-thiazol-4-ol |
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| PubChem CID | 123322855 |
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| Molecular Formula | C26H25ClF3N5OS |
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| Molecular Weight | 548.03 g/mol |
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| Exact Mass | 547.14 |
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| IUPAC Name | 5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-(1H-indazol-5-yl)ethenyl]-2-[methyl-(1-methylpiperidin-4-yl)amino]-1,3-thiazol-4-ol |
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| SMILES | CN1CCC(N(C)c2nc(O)c(C(=Cc3ccc(Cl)cc3C(F)(F)F)c3ccc4[nH]ncc4c3)s2)CC1 |
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| InChI | InChI=1S/C26H25ClF3N5OS/c1-34-9-7-19(8-10-34)35(2)25-32-24(36)23(37-25)20(15-4-6-22-17(11-15)14-31-33-22)12-16-3-5-18(27)13-21(16)26(28,29)30/h3-6,11-14,19,36H,7-10H2,1-2H3,(H,31,33) |
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| InChIKey | RTAPCXIHQQBDHN-UHFFFAOYSA-N |
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| XLogP | 6.52 |
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| TPSA | 68.28 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 548.03 |
| LogP ≤ 5 | 6.52 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'stilbene', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-(1H-indazol-5-yl)ethenyl]-2-[methyl-(1-methylpiperidin-4-yl)amino]-1,3-thiazol-4-ol?
The IUPAC name of 5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-(1H-indazol-5-yl)ethenyl]-2-[methyl-(1-methylpiperidin-4-yl)amino]-1,3-thiazol-4-ol (CID 123322855) is 5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-(1H-indazol-5-yl)ethenyl]-2-[methyl-(1-methylpiperidin-4-yl)amino]-1,3-thiazol-4-ol.
What is the SMILES notation for 5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-(1H-indazol-5-yl)ethenyl]-2-[methyl-(1-methylpiperidin-4-yl)amino]-1,3-thiazol-4-ol?
The canonical SMILES for 5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-(1H-indazol-5-yl)ethenyl]-2-[methyl-(1-methylpiperidin-4-yl)amino]-1,3-thiazol-4-ol is CN1CCC(N(C)c2nc(O)c(C(=Cc3ccc(Cl)cc3C(F)(F)F)c3ccc4[nH]ncc4c3)s2)CC1.
What is the InChIKey of 5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-(1H-indazol-5-yl)ethenyl]-2-[methyl-(1-methylpiperidin-4-yl)amino]-1,3-thiazol-4-ol?
The InChIKey is RTAPCXIHQQBDHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClF3N5OS/c1-34-9-7-19(8-10-34)35(2)25-32-24(36)23(37-25)20(15-4-6-22-17(11-15)14-31-33-22)12-16-3-5-18(27)13-21(16)26(28,29)30/h3-6,11-14,19,36H,7-10H2,1-2H3,(H,31,33).
What are the key properties of 5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-(1H-indazol-5-yl)ethenyl]-2-[methyl-(1-methylpiperidin-4-yl)amino]-1,3-thiazol-4-ol?
5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-(1H-indazol-5-yl)ethenyl]-2-[methyl-(1-methylpiperidin-4-yl)amino]-1,3-thiazol-4-ol has a molecular weight of 548.03 g/mol, XLogP of 6.52, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-(1H-indazol-5-yl)ethenyl]-2-[methyl-(1-methylpiperidin-4-yl)amino]-1,3-thiazol-4-ol is sourced from PubChem (CID 123322855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).