About (Z)-3-hydroxy-4-[4-(2-methoxyphenyl)piperazin-1-yl]-2-(4-phenyl-1,3-thiazol-2-yl)but-2-enenitrile
(Z)-3-hydroxy-4-[4-(2-methoxyphenyl)piperazin-1-yl]-2-(4-phenyl-1,3-thiazol-2-yl)but-2-enenitrile (PubChem CID 135415428) has the molecular formula C24H24N4O2S
and a molecular weight of 432.55 g/mol. Its IUPAC name is (Z)-3-hydroxy-4-[4-(2-methoxyphenyl)piperazin-1-yl]-2-(4-phenyl-1,3-thiazol-2-yl)but-2-enenitrile.
Molecular Properties
| Compound Name | (Z)-3-hydroxy-4-[4-(2-methoxyphenyl)piperazin-1-yl]-2-(4-phenyl-1,3-thiazol-2-yl)but-2-enenitrile |
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| PubChem CID | 135415428 |
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| Molecular Formula | C24H24N4O2S |
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| Molecular Weight | 432.55 g/mol |
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| Exact Mass | 432.16 |
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| IUPAC Name | (Z)-3-hydroxy-4-[4-(2-methoxyphenyl)piperazin-1-yl]-2-(4-phenyl-1,3-thiazol-2-yl)but-2-enenitrile |
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| SMILES | COc1ccccc1N1CCN(C/C(O)=C(\C#N)c2nc(-c3ccccc3)cs2)CC1 |
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| InChI | InChI=1S/C24H24N4O2S/c1-30-23-10-6-5-9-21(23)28-13-11-27(12-14-28)16-22(29)19(15-25)24-26-20(17-31-24)18-7-3-2-4-8-18/h2-10,17,29H,11-14,16H2,1H3/b22-19- |
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| InChIKey | UQGKGDXIWTUHBK-QOCHGBHMSA-N |
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| XLogP | 4.43 |
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| TPSA | 72.62 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 31 |
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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 | 432.55 |
| LogP ≤ 5 | 4.43 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (Z)-3-hydroxy-4-[4-(2-methoxyphenyl)piperazin-1-yl]-2-(4-phenyl-1,3-thiazol-2-yl)but-2-enenitrile?
The IUPAC name of (Z)-3-hydroxy-4-[4-(2-methoxyphenyl)piperazin-1-yl]-2-(4-phenyl-1,3-thiazol-2-yl)but-2-enenitrile (CID 135415428) is (Z)-3-hydroxy-4-[4-(2-methoxyphenyl)piperazin-1-yl]-2-(4-phenyl-1,3-thiazol-2-yl)but-2-enenitrile.
What is the SMILES notation for (Z)-3-hydroxy-4-[4-(2-methoxyphenyl)piperazin-1-yl]-2-(4-phenyl-1,3-thiazol-2-yl)but-2-enenitrile?
The canonical SMILES for (Z)-3-hydroxy-4-[4-(2-methoxyphenyl)piperazin-1-yl]-2-(4-phenyl-1,3-thiazol-2-yl)but-2-enenitrile is COc1ccccc1N1CCN(C/C(O)=C(\C#N)c2nc(-c3ccccc3)cs2)CC1.
What is the InChIKey of (Z)-3-hydroxy-4-[4-(2-methoxyphenyl)piperazin-1-yl]-2-(4-phenyl-1,3-thiazol-2-yl)but-2-enenitrile?
The InChIKey is UQGKGDXIWTUHBK-QOCHGBHMSA-N. The full InChI is InChI=1S/C24H24N4O2S/c1-30-23-10-6-5-9-21(23)28-13-11-27(12-14-28)16-22(29)19(15-25)24-26-20(17-31-24)18-7-3-2-4-8-18/h2-10,17,29H,11-14,16H2,1H3/b22-19-.
What are the key properties of (Z)-3-hydroxy-4-[4-(2-methoxyphenyl)piperazin-1-yl]-2-(4-phenyl-1,3-thiazol-2-yl)but-2-enenitrile?
(Z)-3-hydroxy-4-[4-(2-methoxyphenyl)piperazin-1-yl]-2-(4-phenyl-1,3-thiazol-2-yl)but-2-enenitrile has a molecular weight of 432.55 g/mol, XLogP of 4.43, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-hydroxy-4-[4-(2-methoxyphenyl)piperazin-1-yl]-2-(4-phenyl-1,3-thiazol-2-yl)but-2-enenitrile is sourced from PubChem (CID 135415428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).