About [3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]-[5-[3-(trifluoromethyl)phenyl]-1-benzofuran-2-yl]methanone
[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]-[5-[3-(trifluoromethyl)phenyl]-1-benzofuran-2-yl]methanone (PubChem CID 66840724) has the molecular formula C27H23F3N4O3S
and a molecular weight of 540.57 g/mol. Its IUPAC name is [3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]-[5-[3-(trifluoromethyl)phenyl]-1-benzofuran-2-yl]methanone.
Molecular Properties
| Compound Name | [3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]-[5-[3-(trifluoromethyl)phenyl]-1-benzofuran-2-yl]methanone |
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| PubChem CID | 66840724 |
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| Molecular Formula | C27H23F3N4O3S |
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| Molecular Weight | 540.57 g/mol |
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| Exact Mass | 540.14 |
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| IUPAC Name | [3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]-[5-[3-(trifluoromethyl)phenyl]-1-benzofuran-2-yl]methanone |
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| SMILES | O=C(c1cc2cc(-c3cccc(C(F)(F)F)c3)ccc2o1)N1CC(N2CCN(C(=O)c3nccs3)CC2)C1 |
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| InChI | InChI=1S/C27H23F3N4O3S/c28-27(29,30)20-3-1-2-17(13-20)18-4-5-22-19(12-18)14-23(37-22)25(35)34-15-21(16-34)32-7-9-33(10-8-32)26(36)24-31-6-11-38-24/h1-6,11-14,21H,7-10,15-16H2 |
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| InChIKey | QUYSXAZNHJWGSL-UHFFFAOYSA-N |
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| XLogP | 4.86 |
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| TPSA | 69.89 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 4 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 540.57 |
| LogP ≤ 5 | 4.86 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of [3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]-[5-[3-(trifluoromethyl)phenyl]-1-benzofuran-2-yl]methanone?
The IUPAC name of [3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]-[5-[3-(trifluoromethyl)phenyl]-1-benzofuran-2-yl]methanone (CID 66840724) is [3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]-[5-[3-(trifluoromethyl)phenyl]-1-benzofuran-2-yl]methanone.
What is the SMILES notation for [3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]-[5-[3-(trifluoromethyl)phenyl]-1-benzofuran-2-yl]methanone?
The canonical SMILES for [3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]-[5-[3-(trifluoromethyl)phenyl]-1-benzofuran-2-yl]methanone is O=C(c1cc2cc(-c3cccc(C(F)(F)F)c3)ccc2o1)N1CC(N2CCN(C(=O)c3nccs3)CC2)C1.
What is the InChIKey of [3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]-[5-[3-(trifluoromethyl)phenyl]-1-benzofuran-2-yl]methanone?
The InChIKey is QUYSXAZNHJWGSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F3N4O3S/c28-27(29,30)20-3-1-2-17(13-20)18-4-5-22-19(12-18)14-23(37-22)25(35)34-15-21(16-34)32-7-9-33(10-8-32)26(36)24-31-6-11-38-24/h1-6,11-14,21H,7-10,15-16H2.
What are the key properties of [3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]-[5-[3-(trifluoromethyl)phenyl]-1-benzofuran-2-yl]methanone?
[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]-[5-[3-(trifluoromethyl)phenyl]-1-benzofuran-2-yl]methanone has a molecular weight of 540.57 g/mol, XLogP of 4.86, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]-[5-[3-(trifluoromethyl)phenyl]-1-benzofuran-2-yl]methanone is sourced from PubChem (CID 66840724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).