About [5-methyl-3-(trifluoromethyl)-1-benzothiophen-2-yl]-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone
[5-methyl-3-(trifluoromethyl)-1-benzothiophen-2-yl]-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone (PubChem CID 66841200) has the molecular formula C22H21F3N4O2S2
and a molecular weight of 494.56 g/mol. Its IUPAC name is [5-methyl-3-(trifluoromethyl)-1-benzothiophen-2-yl]-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone.
Molecular Properties
| Compound Name | [5-methyl-3-(trifluoromethyl)-1-benzothiophen-2-yl]-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone |
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| PubChem CID | 66841200 |
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| Molecular Formula | C22H21F3N4O2S2 |
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| Molecular Weight | 494.56 g/mol |
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| Exact Mass | 494.11 |
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| IUPAC Name | [5-methyl-3-(trifluoromethyl)-1-benzothiophen-2-yl]-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone |
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| SMILES | Cc1ccc2sc(C(=O)N3CC(N4CCN(C(=O)c5nccs5)CC4)C3)c(C(F)(F)F)c2c1 |
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| InChI | InChI=1S/C22H21F3N4O2S2/c1-13-2-3-16-15(10-13)17(22(23,24)25)18(33-16)20(30)29-11-14(12-29)27-5-7-28(8-6-27)21(31)19-26-4-9-32-19/h2-4,9-10,14H,5-8,11-12H2,1H3 |
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| InChIKey | VPPRVSYMGQDIEC-UHFFFAOYSA-N |
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| XLogP | 3.97 |
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| TPSA | 56.75 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 3 |
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| Heavy Atoms | 33 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 494.56 |
| LogP ≤ 5 | 3.97 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of [5-methyl-3-(trifluoromethyl)-1-benzothiophen-2-yl]-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone?
The IUPAC name of [5-methyl-3-(trifluoromethyl)-1-benzothiophen-2-yl]-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone (CID 66841200) is [5-methyl-3-(trifluoromethyl)-1-benzothiophen-2-yl]-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone.
What is the SMILES notation for [5-methyl-3-(trifluoromethyl)-1-benzothiophen-2-yl]-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone?
The canonical SMILES for [5-methyl-3-(trifluoromethyl)-1-benzothiophen-2-yl]-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone is Cc1ccc2sc(C(=O)N3CC(N4CCN(C(=O)c5nccs5)CC4)C3)c(C(F)(F)F)c2c1.
What is the InChIKey of [5-methyl-3-(trifluoromethyl)-1-benzothiophen-2-yl]-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone?
The InChIKey is VPPRVSYMGQDIEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N4O2S2/c1-13-2-3-16-15(10-13)17(22(23,24)25)18(33-16)20(30)29-11-14(12-29)27-5-7-28(8-6-27)21(31)19-26-4-9-32-19/h2-4,9-10,14H,5-8,11-12H2,1H3.
What are the key properties of [5-methyl-3-(trifluoromethyl)-1-benzothiophen-2-yl]-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone?
[5-methyl-3-(trifluoromethyl)-1-benzothiophen-2-yl]-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone has a molecular weight of 494.56 g/mol, XLogP of 3.97, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-methyl-3-(trifluoromethyl)-1-benzothiophen-2-yl]-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone is sourced from PubChem (CID 66841200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).