About N-[(2S)-3-[1-(4-fluorophenyl)indazol-5-yl]oxybut-3-en-2-yl]-5-methyl-N-(4-methylphenyl)-1,3-thiazole-2-carboxamide
N-[(2S)-3-[1-(4-fluorophenyl)indazol-5-yl]oxybut-3-en-2-yl]-5-methyl-N-(4-methylphenyl)-1,3-thiazole-2-carboxamide (PubChem CID 89268822) has the molecular formula C29H25FN4O2S
and a molecular weight of 512.61 g/mol. Its IUPAC name is N-[(2S)-3-[1-(4-fluorophenyl)indazol-5-yl]oxybut-3-en-2-yl]-5-methyl-N-(4-methylphenyl)-1,3-thiazole-2-carboxamide.
Molecular Properties
| Compound Name | N-[(2S)-3-[1-(4-fluorophenyl)indazol-5-yl]oxybut-3-en-2-yl]-5-methyl-N-(4-methylphenyl)-1,3-thiazole-2-carboxamide |
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| PubChem CID | 89268822 |
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| Molecular Formula | C29H25FN4O2S |
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| Molecular Weight | 512.61 g/mol |
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| Exact Mass | 512.17 |
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| IUPAC Name | N-[(2S)-3-[1-(4-fluorophenyl)indazol-5-yl]oxybut-3-en-2-yl]-5-methyl-N-(4-methylphenyl)-1,3-thiazole-2-carboxamide |
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| SMILES | C=C(Oc1ccc2c(cnn2-c2ccc(F)cc2)c1)[C@H](C)N(C(=O)c1ncc(C)s1)c1ccc(C)cc1 |
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| InChI | InChI=1S/C29H25FN4O2S/c1-18-5-9-24(10-6-18)33(29(35)28-31-16-19(2)37-28)20(3)21(4)36-26-13-14-27-22(15-26)17-32-34(27)25-11-7-23(30)8-12-25/h5-17,20H,4H2,1-3H3/t20-/m0/s1 |
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| InChIKey | KQOGCOZBCXYAGD-FQEVSTJZSA-N |
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| XLogP | 6.87 |
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| TPSA | 60.25 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 7 |
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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 | 512.61 |
| LogP ≤ 5 | 6.87 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-[(2S)-3-[1-(4-fluorophenyl)indazol-5-yl]oxybut-3-en-2-yl]-5-methyl-N-(4-methylphenyl)-1,3-thiazole-2-carboxamide?
The IUPAC name of N-[(2S)-3-[1-(4-fluorophenyl)indazol-5-yl]oxybut-3-en-2-yl]-5-methyl-N-(4-methylphenyl)-1,3-thiazole-2-carboxamide (CID 89268822) is N-[(2S)-3-[1-(4-fluorophenyl)indazol-5-yl]oxybut-3-en-2-yl]-5-methyl-N-(4-methylphenyl)-1,3-thiazole-2-carboxamide.
What is the SMILES notation for N-[(2S)-3-[1-(4-fluorophenyl)indazol-5-yl]oxybut-3-en-2-yl]-5-methyl-N-(4-methylphenyl)-1,3-thiazole-2-carboxamide?
The canonical SMILES for N-[(2S)-3-[1-(4-fluorophenyl)indazol-5-yl]oxybut-3-en-2-yl]-5-methyl-N-(4-methylphenyl)-1,3-thiazole-2-carboxamide is C=C(Oc1ccc2c(cnn2-c2ccc(F)cc2)c1)[C@H](C)N(C(=O)c1ncc(C)s1)c1ccc(C)cc1.
What is the InChIKey of N-[(2S)-3-[1-(4-fluorophenyl)indazol-5-yl]oxybut-3-en-2-yl]-5-methyl-N-(4-methylphenyl)-1,3-thiazole-2-carboxamide?
The InChIKey is KQOGCOZBCXYAGD-FQEVSTJZSA-N. The full InChI is InChI=1S/C29H25FN4O2S/c1-18-5-9-24(10-6-18)33(29(35)28-31-16-19(2)37-28)20(3)21(4)36-26-13-14-27-22(15-26)17-32-34(27)25-11-7-23(30)8-12-25/h5-17,20H,4H2,1-3H3/t20-/m0/s1.
What are the key properties of N-[(2S)-3-[1-(4-fluorophenyl)indazol-5-yl]oxybut-3-en-2-yl]-5-methyl-N-(4-methylphenyl)-1,3-thiazole-2-carboxamide?
N-[(2S)-3-[1-(4-fluorophenyl)indazol-5-yl]oxybut-3-en-2-yl]-5-methyl-N-(4-methylphenyl)-1,3-thiazole-2-carboxamide has a molecular weight of 512.61 g/mol, XLogP of 6.87, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-3-[1-(4-fluorophenyl)indazol-5-yl]oxybut-3-en-2-yl]-5-methyl-N-(4-methylphenyl)-1,3-thiazole-2-carboxamide is sourced from PubChem (CID 89268822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).