About 2-[4-[4-[4-(diethylamino)phenyl]-1,3-thiazol-2-yl]piperidine-1-carbonyl]-3-(4-hydroxyphenyl)prop-2-enenitrile
2-[4-[4-[4-(diethylamino)phenyl]-1,3-thiazol-2-yl]piperidine-1-carbonyl]-3-(4-hydroxyphenyl)prop-2-enenitrile (PubChem CID 3857654) has the molecular formula C28H30N4O2S
and a molecular weight of 486.64 g/mol. Its IUPAC name is 2-[4-[4-[4-(diethylamino)phenyl]-1,3-thiazol-2-yl]piperidine-1-carbonyl]-3-(4-hydroxyphenyl)prop-2-enenitrile.
Molecular Properties
| Compound Name | 2-[4-[4-[4-(diethylamino)phenyl]-1,3-thiazol-2-yl]piperidine-1-carbonyl]-3-(4-hydroxyphenyl)prop-2-enenitrile |
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| PubChem CID | 3857654 |
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| Molecular Formula | C28H30N4O2S |
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| Molecular Weight | 486.64 g/mol |
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| Exact Mass | 486.21 |
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| IUPAC Name | 2-[4-[4-[4-(diethylamino)phenyl]-1,3-thiazol-2-yl]piperidine-1-carbonyl]-3-(4-hydroxyphenyl)prop-2-enenitrile |
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| SMILES | CCN(CC)c1ccc(-c2csc(C3CCN(C(=O)C(C#N)=Cc4ccc(O)cc4)CC3)n2)cc1 |
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| InChI | InChI=1S/C28H30N4O2S/c1-3-31(4-2)24-9-7-21(8-10-24)26-19-35-27(30-26)22-13-15-32(16-14-22)28(34)23(18-29)17-20-5-11-25(33)12-6-20/h5-12,17,19,22,33H,3-4,13-16H2,1-2H3 |
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| InChIKey | DNSRHHOFUQBEBA-UHFFFAOYSA-N |
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| XLogP | 5.68 |
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| TPSA | 80.46 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 486.64 |
| LogP ≤ 5 | 5.68 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'conjugated_nitrile_group', '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-[4-[4-(diethylamino)phenyl]-1,3-thiazol-2-yl]piperidine-1-carbonyl]-3-(4-hydroxyphenyl)prop-2-enenitrile?
The IUPAC name of 2-[4-[4-[4-(diethylamino)phenyl]-1,3-thiazol-2-yl]piperidine-1-carbonyl]-3-(4-hydroxyphenyl)prop-2-enenitrile (CID 3857654) is 2-[4-[4-[4-(diethylamino)phenyl]-1,3-thiazol-2-yl]piperidine-1-carbonyl]-3-(4-hydroxyphenyl)prop-2-enenitrile.
What is the SMILES notation for 2-[4-[4-[4-(diethylamino)phenyl]-1,3-thiazol-2-yl]piperidine-1-carbonyl]-3-(4-hydroxyphenyl)prop-2-enenitrile?
The canonical SMILES for 2-[4-[4-[4-(diethylamino)phenyl]-1,3-thiazol-2-yl]piperidine-1-carbonyl]-3-(4-hydroxyphenyl)prop-2-enenitrile is CCN(CC)c1ccc(-c2csc(C3CCN(C(=O)C(C#N)=Cc4ccc(O)cc4)CC3)n2)cc1.
What is the InChIKey of 2-[4-[4-[4-(diethylamino)phenyl]-1,3-thiazol-2-yl]piperidine-1-carbonyl]-3-(4-hydroxyphenyl)prop-2-enenitrile?
The InChIKey is DNSRHHOFUQBEBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N4O2S/c1-3-31(4-2)24-9-7-21(8-10-24)26-19-35-27(30-26)22-13-15-32(16-14-22)28(34)23(18-29)17-20-5-11-25(33)12-6-20/h5-12,17,19,22,33H,3-4,13-16H2,1-2H3.
What are the key properties of 2-[4-[4-[4-(diethylamino)phenyl]-1,3-thiazol-2-yl]piperidine-1-carbonyl]-3-(4-hydroxyphenyl)prop-2-enenitrile?
2-[4-[4-[4-(diethylamino)phenyl]-1,3-thiazol-2-yl]piperidine-1-carbonyl]-3-(4-hydroxyphenyl)prop-2-enenitrile has a molecular weight of 486.64 g/mol, XLogP of 5.68, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[4-(diethylamino)phenyl]-1,3-thiazol-2-yl]piperidine-1-carbonyl]-3-(4-hydroxyphenyl)prop-2-enenitrile is sourced from PubChem (CID 3857654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).