About (5Z)-2-(4-methylpiperidin-1-yl)-5-[[3-[3-(4-methylpiperidin-1-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]methylidene]-1,3-thiazol-4-one
(5Z)-2-(4-methylpiperidin-1-yl)-5-[[3-[3-(4-methylpiperidin-1-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]methylidene]-1,3-thiazol-4-one (PubChem CID 18806587) has the molecular formula C31H35N5O3S2
and a molecular weight of 589.79 g/mol. Its IUPAC name is (5Z)-2-(4-methylpiperidin-1-yl)-5-[[3-[3-(4-methylpiperidin-1-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]methylidene]-1,3-thiazol-4-one.
Molecular Properties
| Compound Name | (5Z)-2-(4-methylpiperidin-1-yl)-5-[[3-[3-(4-methylpiperidin-1-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]methylidene]-1,3-thiazol-4-one |
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| PubChem CID | 18806587 |
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| Molecular Formula | C31H35N5O3S2 |
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| Molecular Weight | 589.79 g/mol |
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| Exact Mass | 589.22 |
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| IUPAC Name | (5Z)-2-(4-methylpiperidin-1-yl)-5-[[3-[3-(4-methylpiperidin-1-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]methylidene]-1,3-thiazol-4-one |
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| SMILES | CC1CCN(C2=NC(=O)/C(=C/c3cn(-c4ccccc4)nc3-c3cccc(S(=O)(=O)N4CCC(C)CC4)c3)S2)CC1 |
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| InChI | InChI=1S/C31H35N5O3S2/c1-22-11-15-34(16-12-22)31-32-30(37)28(40-31)20-25-21-36(26-8-4-3-5-9-26)33-29(25)24-7-6-10-27(19-24)41(38,39)35-17-13-23(2)14-18-35/h3-10,19-23H,11-18H2,1-2H3/b28-20- |
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| InChIKey | MEQXQBVHFAXYBD-RRAHZORUSA-N |
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| XLogP | 5.66 |
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| TPSA | 87.87 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 41 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 589.79 |
| LogP ≤ 5 | 5.66 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 7 |
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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Analyze (5Z)-2-(4-methylpiperidin-1-yl)-5-[[3-[3-(4-methylpiperidin-1-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]methylidene]-1,3-thiazol-4-one with MolForge
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Frequently Asked Questions
What is the IUPAC name of (5Z)-2-(4-methylpiperidin-1-yl)-5-[[3-[3-(4-methylpiperidin-1-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]methylidene]-1,3-thiazol-4-one?
The IUPAC name of (5Z)-2-(4-methylpiperidin-1-yl)-5-[[3-[3-(4-methylpiperidin-1-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]methylidene]-1,3-thiazol-4-one (CID 18806587) is (5Z)-2-(4-methylpiperidin-1-yl)-5-[[3-[3-(4-methylpiperidin-1-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]methylidene]-1,3-thiazol-4-one.
What is the SMILES notation for (5Z)-2-(4-methylpiperidin-1-yl)-5-[[3-[3-(4-methylpiperidin-1-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]methylidene]-1,3-thiazol-4-one?
The canonical SMILES for (5Z)-2-(4-methylpiperidin-1-yl)-5-[[3-[3-(4-methylpiperidin-1-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]methylidene]-1,3-thiazol-4-one is CC1CCN(C2=NC(=O)/C(=C/c3cn(-c4ccccc4)nc3-c3cccc(S(=O)(=O)N4CCC(C)CC4)c3)S2)CC1.
What is the InChIKey of (5Z)-2-(4-methylpiperidin-1-yl)-5-[[3-[3-(4-methylpiperidin-1-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]methylidene]-1,3-thiazol-4-one?
The InChIKey is MEQXQBVHFAXYBD-RRAHZORUSA-N. The full InChI is InChI=1S/C31H35N5O3S2/c1-22-11-15-34(16-12-22)31-32-30(37)28(40-31)20-25-21-36(26-8-4-3-5-9-26)33-29(25)24-7-6-10-27(19-24)41(38,39)35-17-13-23(2)14-18-35/h3-10,19-23H,11-18H2,1-2H3/b28-20-.
What are the key properties of (5Z)-2-(4-methylpiperidin-1-yl)-5-[[3-[3-(4-methylpiperidin-1-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]methylidene]-1,3-thiazol-4-one?
(5Z)-2-(4-methylpiperidin-1-yl)-5-[[3-[3-(4-methylpiperidin-1-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]methylidene]-1,3-thiazol-4-one has a molecular weight of 589.79 g/mol, XLogP of 5.66, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-2-(4-methylpiperidin-1-yl)-5-[[3-[3-(4-methylpiperidin-1-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]methylidene]-1,3-thiazol-4-one is sourced from PubChem (CID 18806587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).