About 1-[(5Z)-5-[[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]piperidine-4-carboxamide
1-[(5Z)-5-[[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]piperidine-4-carboxamide (PubChem CID 34309939) has the molecular formula C26H25N5O2S
and a molecular weight of 471.59 g/mol. Its IUPAC name is 1-[(5Z)-5-[[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]piperidine-4-carboxamide.
Molecular Properties
| Compound Name | 1-[(5Z)-5-[[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]piperidine-4-carboxamide |
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| PubChem CID | 34309939 |
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| Molecular Formula | C26H25N5O2S |
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| Molecular Weight | 471.59 g/mol |
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| Exact Mass | 471.17 |
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| IUPAC Name | 1-[(5Z)-5-[[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]piperidine-4-carboxamide |
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| SMILES | Cc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(N3CCC(C(N)=O)CC3)=NC2=O)cc1 |
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| InChI | InChI=1S/C26H25N5O2S/c1-17-7-9-18(10-8-17)23-20(16-31(29-23)21-5-3-2-4-6-21)15-22-25(33)28-26(34-22)30-13-11-19(12-14-30)24(27)32/h2-10,15-16,19H,11-14H2,1H3,(H2,27,32)/b22-15- |
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| InChIKey | CRCBQJZOOCQDKC-JCMHNJIXSA-N |
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| XLogP | 4.02 |
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| TPSA | 93.58 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 4 |
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| Heavy Atoms | 34 |
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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 | 471.59 |
| LogP ≤ 5 | 4.02 |
| H-Bond Donors ≤ 5 | 1 |
| 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 1-[(5Z)-5-[[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]piperidine-4-carboxamide?
The IUPAC name of 1-[(5Z)-5-[[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]piperidine-4-carboxamide (CID 34309939) is 1-[(5Z)-5-[[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[(5Z)-5-[[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]piperidine-4-carboxamide?
The canonical SMILES for 1-[(5Z)-5-[[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]piperidine-4-carboxamide is Cc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(N3CCC(C(N)=O)CC3)=NC2=O)cc1.
What is the InChIKey of 1-[(5Z)-5-[[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]piperidine-4-carboxamide?
The InChIKey is CRCBQJZOOCQDKC-JCMHNJIXSA-N. The full InChI is InChI=1S/C26H25N5O2S/c1-17-7-9-18(10-8-17)23-20(16-31(29-23)21-5-3-2-4-6-21)15-22-25(33)28-26(34-22)30-13-11-19(12-14-30)24(27)32/h2-10,15-16,19H,11-14H2,1H3,(H2,27,32)/b22-15-.
What are the key properties of 1-[(5Z)-5-[[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]piperidine-4-carboxamide?
1-[(5Z)-5-[[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]piperidine-4-carboxamide has a molecular weight of 471.59 g/mol, XLogP of 4.02, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5Z)-5-[[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]piperidine-4-carboxamide is sourced from PubChem (CID 34309939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).