About 3-[4-[(5E)-4-oxo-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazol-2-yl]piperazin-1-yl]propanenitrile
3-[4-[(5E)-4-oxo-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazol-2-yl]piperazin-1-yl]propanenitrile (PubChem CID 6525819) has the molecular formula C22H19F3N4O2S
and a molecular weight of 460.48 g/mol. Its IUPAC name is 3-[4-[(5E)-4-oxo-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazol-2-yl]piperazin-1-yl]propanenitrile.
Molecular Properties
| Compound Name | 3-[4-[(5E)-4-oxo-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazol-2-yl]piperazin-1-yl]propanenitrile |
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| PubChem CID | 6525819 |
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| Molecular Formula | C22H19F3N4O2S |
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| Molecular Weight | 460.48 g/mol |
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| Exact Mass | 460.12 |
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| IUPAC Name | 3-[4-[(5E)-4-oxo-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazol-2-yl]piperazin-1-yl]propanenitrile |
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| SMILES | N#CCCN1CCN(C2=NC(=O)/C(=C\c3ccc(-c4cccc(C(F)(F)F)c4)o3)S2)CC1 |
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| InChI | InChI=1S/C22H19F3N4O2S/c23-22(24,25)16-4-1-3-15(13-16)18-6-5-17(31-18)14-19-20(30)27-21(32-19)29-11-9-28(10-12-29)8-2-7-26/h1,3-6,13-14H,2,8-12H2/b19-14+ |
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| InChIKey | CIVNXJZKLVLZFZ-XMHGGMMESA-N |
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| XLogP | 4.47 |
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| TPSA | 72.84 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 | 32 |
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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 | 460.48 |
| LogP ≤ 5 | 4.47 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'ene_five_het_B(90)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 3-[4-[(5E)-4-oxo-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazol-2-yl]piperazin-1-yl]propanenitrile?
The IUPAC name of 3-[4-[(5E)-4-oxo-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazol-2-yl]piperazin-1-yl]propanenitrile (CID 6525819) is 3-[4-[(5E)-4-oxo-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazol-2-yl]piperazin-1-yl]propanenitrile.
What is the SMILES notation for 3-[4-[(5E)-4-oxo-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazol-2-yl]piperazin-1-yl]propanenitrile?
The canonical SMILES for 3-[4-[(5E)-4-oxo-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazol-2-yl]piperazin-1-yl]propanenitrile is N#CCCN1CCN(C2=NC(=O)/C(=C\c3ccc(-c4cccc(C(F)(F)F)c4)o3)S2)CC1.
What is the InChIKey of 3-[4-[(5E)-4-oxo-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazol-2-yl]piperazin-1-yl]propanenitrile?
The InChIKey is CIVNXJZKLVLZFZ-XMHGGMMESA-N. The full InChI is InChI=1S/C22H19F3N4O2S/c23-22(24,25)16-4-1-3-15(13-16)18-6-5-17(31-18)14-19-20(30)27-21(32-19)29-11-9-28(10-12-29)8-2-7-26/h1,3-6,13-14H,2,8-12H2/b19-14+.
What are the key properties of 3-[4-[(5E)-4-oxo-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazol-2-yl]piperazin-1-yl]propanenitrile?
3-[4-[(5E)-4-oxo-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazol-2-yl]piperazin-1-yl]propanenitrile has a molecular weight of 460.48 g/mol, XLogP of 4.47, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(5E)-4-oxo-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazol-2-yl]piperazin-1-yl]propanenitrile is sourced from PubChem (CID 6525819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).