About (Z)-2-(5-chloro-1,2-benzoxazol-3-yl)-3-[2-(3-piperidin-1-ylpropoxy)phenyl]prop-2-enenitrile;hydrate;hydrochloride
(Z)-2-(5-chloro-1,2-benzoxazol-3-yl)-3-[2-(3-piperidin-1-ylpropoxy)phenyl]prop-2-enenitrile;hydrate;hydrochloride (PubChem CID 73348093) has the molecular formula C24H27Cl2N3O3
and a molecular weight of 476.40 g/mol. Its IUPAC name is (Z)-2-(5-chloro-1,2-benzoxazol-3-yl)-3-[2-(3-piperidin-1-ylpropoxy)phenyl]prop-2-enenitrile;hydrate;hydrochloride.
Molecular Properties
| Compound Name | (Z)-2-(5-chloro-1,2-benzoxazol-3-yl)-3-[2-(3-piperidin-1-ylpropoxy)phenyl]prop-2-enenitrile;hydrate;hydrochloride |
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| PubChem CID | 73348093 |
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| Molecular Formula | C24H27Cl2N3O3 |
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| Molecular Weight | 476.40 g/mol |
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| Exact Mass | 475.14 |
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| IUPAC Name | (Z)-2-(5-chloro-1,2-benzoxazol-3-yl)-3-[2-(3-piperidin-1-ylpropoxy)phenyl]prop-2-enenitrile;hydrate;hydrochloride |
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| SMILES | Cl.N#C/C(=C\c1ccccc1OCCCN1CCCCC1)c1noc2ccc(Cl)cc12.O |
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| InChI | InChI=1S/C24H24ClN3O2.ClH.H2O/c25-20-9-10-23-21(16-20)24(27-30-23)19(17-26)15-18-7-2-3-8-22(18)29-14-6-13-28-11-4-1-5-12-28;;/h2-3,7-10,15-16H,1,4-6,11-14H2;1H;1H2/b19-15+;; |
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| InChIKey | YJHWIRDRAJZHGR-WTBAQZMLSA-N |
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| XLogP | 5.40 |
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| TPSA | 93.79 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 | 32 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 476.40 |
| LogP ≤ 5 | 5.40 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', '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)-2-(5-chloro-1,2-benzoxazol-3-yl)-3-[2-(3-piperidin-1-ylpropoxy)phenyl]prop-2-enenitrile;hydrate;hydrochloride?
The IUPAC name of (Z)-2-(5-chloro-1,2-benzoxazol-3-yl)-3-[2-(3-piperidin-1-ylpropoxy)phenyl]prop-2-enenitrile;hydrate;hydrochloride (CID 73348093) is (Z)-2-(5-chloro-1,2-benzoxazol-3-yl)-3-[2-(3-piperidin-1-ylpropoxy)phenyl]prop-2-enenitrile;hydrate;hydrochloride.
What is the SMILES notation for (Z)-2-(5-chloro-1,2-benzoxazol-3-yl)-3-[2-(3-piperidin-1-ylpropoxy)phenyl]prop-2-enenitrile;hydrate;hydrochloride?
The canonical SMILES for (Z)-2-(5-chloro-1,2-benzoxazol-3-yl)-3-[2-(3-piperidin-1-ylpropoxy)phenyl]prop-2-enenitrile;hydrate;hydrochloride is Cl.N#C/C(=C\c1ccccc1OCCCN1CCCCC1)c1noc2ccc(Cl)cc12.O.
What is the InChIKey of (Z)-2-(5-chloro-1,2-benzoxazol-3-yl)-3-[2-(3-piperidin-1-ylpropoxy)phenyl]prop-2-enenitrile;hydrate;hydrochloride?
The InChIKey is YJHWIRDRAJZHGR-WTBAQZMLSA-N. The full InChI is InChI=1S/C24H24ClN3O2.ClH.H2O/c25-20-9-10-23-21(16-20)24(27-30-23)19(17-26)15-18-7-2-3-8-22(18)29-14-6-13-28-11-4-1-5-12-28;;/h2-3,7-10,15-16H,1,4-6,11-14H2;1H;1H2/b19-15+;;.
What are the key properties of (Z)-2-(5-chloro-1,2-benzoxazol-3-yl)-3-[2-(3-piperidin-1-ylpropoxy)phenyl]prop-2-enenitrile;hydrate;hydrochloride?
(Z)-2-(5-chloro-1,2-benzoxazol-3-yl)-3-[2-(3-piperidin-1-ylpropoxy)phenyl]prop-2-enenitrile;hydrate;hydrochloride has a molecular weight of 476.40 g/mol, XLogP of 5.40, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-(5-chloro-1,2-benzoxazol-3-yl)-3-[2-(3-piperidin-1-ylpropoxy)phenyl]prop-2-enenitrile;hydrate;hydrochloride is sourced from PubChem (CID 73348093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).