About (3S)-3-[(1R)-1-[[2-methyl-5-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-1,3-benzothiazol-7-yl]oxy]ethyl]cyclohexan-1-one
(3S)-3-[(1R)-1-[[2-methyl-5-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-1,3-benzothiazol-7-yl]oxy]ethyl]cyclohexan-1-one (PubChem CID 139319473) has the molecular formula C28H32F3N3O2S
and a molecular weight of 531.64 g/mol. Its IUPAC name is (3S)-3-[(1R)-1-[[2-methyl-5-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-1,3-benzothiazol-7-yl]oxy]ethyl]cyclohexan-1-one.
Molecular Properties
| Compound Name | (3S)-3-[(1R)-1-[[2-methyl-5-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-1,3-benzothiazol-7-yl]oxy]ethyl]cyclohexan-1-one |
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| PubChem CID | 139319473 |
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| Molecular Formula | C28H32F3N3O2S |
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| Molecular Weight | 531.64 g/mol |
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| Exact Mass | 531.22 |
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| IUPAC Name | (3S)-3-[(1R)-1-[[2-methyl-5-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-1,3-benzothiazol-7-yl]oxy]ethyl]cyclohexan-1-one |
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| SMILES | Cc1nc2cc(-c3ccc(N4CCN(C)CC4)c(C(F)(F)F)c3)cc(O[C@H](C)[C@H]3CCCC(=O)C3)c2s1 |
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| InChI | InChI=1S/C28H32F3N3O2S/c1-17(19-5-4-6-22(35)13-19)36-26-16-21(15-24-27(26)37-18(2)32-24)20-7-8-25(23(14-20)28(29,30)31)34-11-9-33(3)10-12-34/h7-8,14-17,19H,4-6,9-13H2,1-3H3/t17-,19+/m1/s1 |
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| InChIKey | HXIOHRHEQDLCDB-MJGOQNOKSA-N |
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| XLogP | 6.57 |
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| TPSA | 45.67 Ų |
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| H-Bond Donors | |
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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 | 531.64 |
| LogP ≤ 5 | 6.57 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Analyze (3S)-3-[(1R)-1-[[2-methyl-5-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-1,3-benzothiazol-7-yl]oxy]ethyl]cyclohexan-1-one with MolForge
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Frequently Asked Questions
What is the IUPAC name of (3S)-3-[(1R)-1-[[2-methyl-5-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-1,3-benzothiazol-7-yl]oxy]ethyl]cyclohexan-1-one?
The IUPAC name of (3S)-3-[(1R)-1-[[2-methyl-5-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-1,3-benzothiazol-7-yl]oxy]ethyl]cyclohexan-1-one (CID 139319473) is (3S)-3-[(1R)-1-[[2-methyl-5-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-1,3-benzothiazol-7-yl]oxy]ethyl]cyclohexan-1-one.
What is the SMILES notation for (3S)-3-[(1R)-1-[[2-methyl-5-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-1,3-benzothiazol-7-yl]oxy]ethyl]cyclohexan-1-one?
The canonical SMILES for (3S)-3-[(1R)-1-[[2-methyl-5-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-1,3-benzothiazol-7-yl]oxy]ethyl]cyclohexan-1-one is Cc1nc2cc(-c3ccc(N4CCN(C)CC4)c(C(F)(F)F)c3)cc(O[C@H](C)[C@H]3CCCC(=O)C3)c2s1.
What is the InChIKey of (3S)-3-[(1R)-1-[[2-methyl-5-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-1,3-benzothiazol-7-yl]oxy]ethyl]cyclohexan-1-one?
The InChIKey is HXIOHRHEQDLCDB-MJGOQNOKSA-N. The full InChI is InChI=1S/C28H32F3N3O2S/c1-17(19-5-4-6-22(35)13-19)36-26-16-21(15-24-27(26)37-18(2)32-24)20-7-8-25(23(14-20)28(29,30)31)34-11-9-33(3)10-12-34/h7-8,14-17,19H,4-6,9-13H2,1-3H3/t17-,19+/m1/s1.
What are the key properties of (3S)-3-[(1R)-1-[[2-methyl-5-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-1,3-benzothiazol-7-yl]oxy]ethyl]cyclohexan-1-one?
(3S)-3-[(1R)-1-[[2-methyl-5-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-1,3-benzothiazol-7-yl]oxy]ethyl]cyclohexan-1-one has a molecular weight of 531.64 g/mol, XLogP of 6.57, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(1R)-1-[[2-methyl-5-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-1,3-benzothiazol-7-yl]oxy]ethyl]cyclohexan-1-one is sourced from PubChem (CID 139319473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).