About [3-[4-(1,3-thiazole-4-carbonyl)piperazin-1-yl]azetidin-1-yl]-[2-[3-(trifluoromethoxy)phenyl]indazol-5-yl]methanone
[3-[4-(1,3-thiazole-4-carbonyl)piperazin-1-yl]azetidin-1-yl]-[2-[3-(trifluoromethoxy)phenyl]indazol-5-yl]methanone (PubChem CID 66840164) has the molecular formula C26H23F3N6O3S
and a molecular weight of 556.57 g/mol. Its IUPAC name is [3-[4-(1,3-thiazole-4-carbonyl)piperazin-1-yl]azetidin-1-yl]-[2-[3-(trifluoromethoxy)phenyl]indazol-5-yl]methanone.
Molecular Properties
| Compound Name | [3-[4-(1,3-thiazole-4-carbonyl)piperazin-1-yl]azetidin-1-yl]-[2-[3-(trifluoromethoxy)phenyl]indazol-5-yl]methanone |
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| PubChem CID | 66840164 |
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| Molecular Formula | C26H23F3N6O3S |
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| Molecular Weight | 556.57 g/mol |
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| Exact Mass | 556.15 |
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| IUPAC Name | [3-[4-(1,3-thiazole-4-carbonyl)piperazin-1-yl]azetidin-1-yl]-[2-[3-(trifluoromethoxy)phenyl]indazol-5-yl]methanone |
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| SMILES | O=C(c1ccc2nn(-c3cccc(OC(F)(F)F)c3)cc2c1)N1CC(N2CCN(C(=O)c3cscn3)CC2)C1 |
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| InChI | InChI=1S/C26H23F3N6O3S/c27-26(28,29)38-21-3-1-2-19(11-21)35-12-18-10-17(4-5-22(18)31-35)24(36)34-13-20(14-34)32-6-8-33(9-7-32)25(37)23-15-39-16-30-23/h1-5,10-12,15-16,20H,6-9,13-14H2 |
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| InChIKey | JNLQPCPPEFTZIR-UHFFFAOYSA-N |
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| XLogP | 3.66 |
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| TPSA | 83.80 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 556.57 |
| LogP ≤ 5 | 3.66 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of [3-[4-(1,3-thiazole-4-carbonyl)piperazin-1-yl]azetidin-1-yl]-[2-[3-(trifluoromethoxy)phenyl]indazol-5-yl]methanone?
The IUPAC name of [3-[4-(1,3-thiazole-4-carbonyl)piperazin-1-yl]azetidin-1-yl]-[2-[3-(trifluoromethoxy)phenyl]indazol-5-yl]methanone (CID 66840164) is [3-[4-(1,3-thiazole-4-carbonyl)piperazin-1-yl]azetidin-1-yl]-[2-[3-(trifluoromethoxy)phenyl]indazol-5-yl]methanone.
What is the SMILES notation for [3-[4-(1,3-thiazole-4-carbonyl)piperazin-1-yl]azetidin-1-yl]-[2-[3-(trifluoromethoxy)phenyl]indazol-5-yl]methanone?
The canonical SMILES for [3-[4-(1,3-thiazole-4-carbonyl)piperazin-1-yl]azetidin-1-yl]-[2-[3-(trifluoromethoxy)phenyl]indazol-5-yl]methanone is O=C(c1ccc2nn(-c3cccc(OC(F)(F)F)c3)cc2c1)N1CC(N2CCN(C(=O)c3cscn3)CC2)C1.
What is the InChIKey of [3-[4-(1,3-thiazole-4-carbonyl)piperazin-1-yl]azetidin-1-yl]-[2-[3-(trifluoromethoxy)phenyl]indazol-5-yl]methanone?
The InChIKey is JNLQPCPPEFTZIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F3N6O3S/c27-26(28,29)38-21-3-1-2-19(11-21)35-12-18-10-17(4-5-22(18)31-35)24(36)34-13-20(14-34)32-6-8-33(9-7-32)25(37)23-15-39-16-30-23/h1-5,10-12,15-16,20H,6-9,13-14H2.
What are the key properties of [3-[4-(1,3-thiazole-4-carbonyl)piperazin-1-yl]azetidin-1-yl]-[2-[3-(trifluoromethoxy)phenyl]indazol-5-yl]methanone?
[3-[4-(1,3-thiazole-4-carbonyl)piperazin-1-yl]azetidin-1-yl]-[2-[3-(trifluoromethoxy)phenyl]indazol-5-yl]methanone has a molecular weight of 556.57 g/mol, XLogP of 3.66, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-(1,3-thiazole-4-carbonyl)piperazin-1-yl]azetidin-1-yl]-[2-[3-(trifluoromethoxy)phenyl]indazol-5-yl]methanone is sourced from PubChem (CID 66840164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).