About 2-(4-benzylpiperazin-1-yl)-5-[[3-[4-[(4-fluorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-1,3-thiazol-4-one
2-(4-benzylpiperazin-1-yl)-5-[[3-[4-[(4-fluorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-1,3-thiazol-4-one (PubChem CID 3287787) has the molecular formula C37H32FN5O2S
and a molecular weight of 629.76 g/mol. Its IUPAC name is 2-(4-benzylpiperazin-1-yl)-5-[[3-[4-[(4-fluorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-1,3-thiazol-4-one.
Molecular Properties
| Compound Name | 2-(4-benzylpiperazin-1-yl)-5-[[3-[4-[(4-fluorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-1,3-thiazol-4-one |
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| PubChem CID | 3287787 |
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| Molecular Formula | C37H32FN5O2S |
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| Molecular Weight | 629.76 g/mol |
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| Exact Mass | 629.23 |
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| IUPAC Name | 2-(4-benzylpiperazin-1-yl)-5-[[3-[4-[(4-fluorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-1,3-thiazol-4-one |
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| SMILES | O=C1N=C(N2CCN(Cc3ccccc3)CC2)SC1=Cc1cn(-c2ccccc2)nc1-c1ccc(OCc2ccc(F)cc2)cc1 |
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| InChI | InChI=1S/C37H32FN5O2S/c38-31-15-11-28(12-16-31)26-45-33-17-13-29(14-18-33)35-30(25-43(40-35)32-9-5-2-6-10-32)23-34-36(44)39-37(46-34)42-21-19-41(20-22-42)24-27-7-3-1-4-8-27/h1-18,23,25H,19-22,24,26H2 |
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| InChIKey | XVYVISPJJPOMNT-UHFFFAOYSA-N |
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| XLogP | 7.05 |
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| TPSA | 62.96 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 46 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 629.76 |
| LogP ≤ 5 | 7.05 |
| 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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Frequently Asked Questions
What is the IUPAC name of 2-(4-benzylpiperazin-1-yl)-5-[[3-[4-[(4-fluorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-1,3-thiazol-4-one?
The IUPAC name of 2-(4-benzylpiperazin-1-yl)-5-[[3-[4-[(4-fluorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-1,3-thiazol-4-one (CID 3287787) is 2-(4-benzylpiperazin-1-yl)-5-[[3-[4-[(4-fluorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-1,3-thiazol-4-one.
What is the SMILES notation for 2-(4-benzylpiperazin-1-yl)-5-[[3-[4-[(4-fluorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-1,3-thiazol-4-one?
The canonical SMILES for 2-(4-benzylpiperazin-1-yl)-5-[[3-[4-[(4-fluorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-1,3-thiazol-4-one is O=C1N=C(N2CCN(Cc3ccccc3)CC2)SC1=Cc1cn(-c2ccccc2)nc1-c1ccc(OCc2ccc(F)cc2)cc1.
What is the InChIKey of 2-(4-benzylpiperazin-1-yl)-5-[[3-[4-[(4-fluorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-1,3-thiazol-4-one?
The InChIKey is XVYVISPJJPOMNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H32FN5O2S/c38-31-15-11-28(12-16-31)26-45-33-17-13-29(14-18-33)35-30(25-43(40-35)32-9-5-2-6-10-32)23-34-36(44)39-37(46-34)42-21-19-41(20-22-42)24-27-7-3-1-4-8-27/h1-18,23,25H,19-22,24,26H2.
What are the key properties of 2-(4-benzylpiperazin-1-yl)-5-[[3-[4-[(4-fluorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-1,3-thiazol-4-one?
2-(4-benzylpiperazin-1-yl)-5-[[3-[4-[(4-fluorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-1,3-thiazol-4-one has a molecular weight of 629.76 g/mol, XLogP of 7.05, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-benzylpiperazin-1-yl)-5-[[3-[4-[(4-fluorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-1,3-thiazol-4-one is sourced from PubChem (CID 3287787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).