About 1-[4-[(E)-2-[3-fluoro-5-(imidazol-1-ylmethyl)phenyl]ethenyl]phenyl]-4-(isocyanomethylsulfonyl)piperazine
1-[4-[(E)-2-[3-fluoro-5-(imidazol-1-ylmethyl)phenyl]ethenyl]phenyl]-4-(isocyanomethylsulfonyl)piperazine (PubChem CID 138403335) has the molecular formula C24H24FN5O2S
and a molecular weight of 465.55 g/mol. Its IUPAC name is 1-[4-[(E)-2-[3-fluoro-5-(imidazol-1-ylmethyl)phenyl]ethenyl]phenyl]-4-(isocyanomethylsulfonyl)piperazine.
Molecular Properties
| Compound Name | 1-[4-[(E)-2-[3-fluoro-5-(imidazol-1-ylmethyl)phenyl]ethenyl]phenyl]-4-(isocyanomethylsulfonyl)piperazine |
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| PubChem CID | 138403335 |
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| Molecular Formula | C24H24FN5O2S |
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| Molecular Weight | 465.55 g/mol |
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| Exact Mass | 465.16 |
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| IUPAC Name | 1-[4-[(E)-2-[3-fluoro-5-(imidazol-1-ylmethyl)phenyl]ethenyl]phenyl]-4-(isocyanomethylsulfonyl)piperazine |
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| SMILES | [C-]#[N+]CS(=O)(=O)N1CCN(c2ccc(/C=C/c3cc(F)cc(Cn4ccnc4)c3)cc2)CC1 |
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| InChI | InChI=1S/C24H24FN5O2S/c1-26-19-33(31,32)30-12-10-29(11-13-30)24-6-4-20(5-7-24)2-3-21-14-22(16-23(25)15-21)17-28-9-8-27-18-28/h2-9,14-16,18H,10-13,17,19H2/b3-2+ |
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| InChIKey | TZXSYFKSVMSTCF-NSCUHMNNSA-N |
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| XLogP | 3.57 |
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| TPSA | 62.80 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 33 |
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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 | 465.55 |
| LogP ≤ 5 | 3.57 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 1-[4-[(E)-2-[3-fluoro-5-(imidazol-1-ylmethyl)phenyl]ethenyl]phenyl]-4-(isocyanomethylsulfonyl)piperazine?
The IUPAC name of 1-[4-[(E)-2-[3-fluoro-5-(imidazol-1-ylmethyl)phenyl]ethenyl]phenyl]-4-(isocyanomethylsulfonyl)piperazine (CID 138403335) is 1-[4-[(E)-2-[3-fluoro-5-(imidazol-1-ylmethyl)phenyl]ethenyl]phenyl]-4-(isocyanomethylsulfonyl)piperazine.
What is the SMILES notation for 1-[4-[(E)-2-[3-fluoro-5-(imidazol-1-ylmethyl)phenyl]ethenyl]phenyl]-4-(isocyanomethylsulfonyl)piperazine?
The canonical SMILES for 1-[4-[(E)-2-[3-fluoro-5-(imidazol-1-ylmethyl)phenyl]ethenyl]phenyl]-4-(isocyanomethylsulfonyl)piperazine is [C-]#[N+]CS(=O)(=O)N1CCN(c2ccc(/C=C/c3cc(F)cc(Cn4ccnc4)c3)cc2)CC1.
What is the InChIKey of 1-[4-[(E)-2-[3-fluoro-5-(imidazol-1-ylmethyl)phenyl]ethenyl]phenyl]-4-(isocyanomethylsulfonyl)piperazine?
The InChIKey is TZXSYFKSVMSTCF-NSCUHMNNSA-N. The full InChI is InChI=1S/C24H24FN5O2S/c1-26-19-33(31,32)30-12-10-29(11-13-30)24-6-4-20(5-7-24)2-3-21-14-22(16-23(25)15-21)17-28-9-8-27-18-28/h2-9,14-16,18H,10-13,17,19H2/b3-2+.
What are the key properties of 1-[4-[(E)-2-[3-fluoro-5-(imidazol-1-ylmethyl)phenyl]ethenyl]phenyl]-4-(isocyanomethylsulfonyl)piperazine?
1-[4-[(E)-2-[3-fluoro-5-(imidazol-1-ylmethyl)phenyl]ethenyl]phenyl]-4-(isocyanomethylsulfonyl)piperazine has a molecular weight of 465.55 g/mol, XLogP of 3.57, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(E)-2-[3-fluoro-5-(imidazol-1-ylmethyl)phenyl]ethenyl]phenyl]-4-(isocyanomethylsulfonyl)piperazine is sourced from PubChem (CID 138403335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).