About [1-(1,3-benzoxazol-2-yl)piperidin-4-yl]-[2-(3-chloro-2-methylphenyl)imino-1,3-thiazolidin-3-yl]methanone
[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]-[2-(3-chloro-2-methylphenyl)imino-1,3-thiazolidin-3-yl]methanone (PubChem CID 16594536) has the molecular formula C23H23ClN4O2S
and a molecular weight of 454.98 g/mol. Its IUPAC name is [1-(1,3-benzoxazol-2-yl)piperidin-4-yl]-[2-(3-chloro-2-methylphenyl)imino-1,3-thiazolidin-3-yl]methanone.
Molecular Properties
| Compound Name | [1-(1,3-benzoxazol-2-yl)piperidin-4-yl]-[2-(3-chloro-2-methylphenyl)imino-1,3-thiazolidin-3-yl]methanone |
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| PubChem CID | 16594536 |
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| Molecular Formula | C23H23ClN4O2S |
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| Molecular Weight | 454.98 g/mol |
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| Exact Mass | 454.12 |
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| IUPAC Name | [1-(1,3-benzoxazol-2-yl)piperidin-4-yl]-[2-(3-chloro-2-methylphenyl)imino-1,3-thiazolidin-3-yl]methanone |
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| SMILES | Cc1c(Cl)cccc1/N=C1\SCCN1C(=O)C1CCN(c2nc3ccccc3o2)CC1 |
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| InChI | InChI=1S/C23H23ClN4O2S/c1-15-17(24)5-4-7-18(15)26-23-28(13-14-31-23)21(29)16-9-11-27(12-10-16)22-25-19-6-2-3-8-20(19)30-22/h2-8,16H,9-14H2,1H3/b26-23- |
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| InChIKey | DZDQTBJFOBUQHO-RWEWTDSWSA-N |
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| XLogP | 5.27 |
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| TPSA | 61.94 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 3 |
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| Heavy Atoms | 31 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 454.98 |
| LogP ≤ 5 | 5.27 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [1-(1,3-benzoxazol-2-yl)piperidin-4-yl]-[2-(3-chloro-2-methylphenyl)imino-1,3-thiazolidin-3-yl]methanone?
The IUPAC name of [1-(1,3-benzoxazol-2-yl)piperidin-4-yl]-[2-(3-chloro-2-methylphenyl)imino-1,3-thiazolidin-3-yl]methanone (CID 16594536) is [1-(1,3-benzoxazol-2-yl)piperidin-4-yl]-[2-(3-chloro-2-methylphenyl)imino-1,3-thiazolidin-3-yl]methanone.
What is the SMILES notation for [1-(1,3-benzoxazol-2-yl)piperidin-4-yl]-[2-(3-chloro-2-methylphenyl)imino-1,3-thiazolidin-3-yl]methanone?
The canonical SMILES for [1-(1,3-benzoxazol-2-yl)piperidin-4-yl]-[2-(3-chloro-2-methylphenyl)imino-1,3-thiazolidin-3-yl]methanone is Cc1c(Cl)cccc1/N=C1\SCCN1C(=O)C1CCN(c2nc3ccccc3o2)CC1.
What is the InChIKey of [1-(1,3-benzoxazol-2-yl)piperidin-4-yl]-[2-(3-chloro-2-methylphenyl)imino-1,3-thiazolidin-3-yl]methanone?
The InChIKey is DZDQTBJFOBUQHO-RWEWTDSWSA-N. The full InChI is InChI=1S/C23H23ClN4O2S/c1-15-17(24)5-4-7-18(15)26-23-28(13-14-31-23)21(29)16-9-11-27(12-10-16)22-25-19-6-2-3-8-20(19)30-22/h2-8,16H,9-14H2,1H3/b26-23-.
What are the key properties of [1-(1,3-benzoxazol-2-yl)piperidin-4-yl]-[2-(3-chloro-2-methylphenyl)imino-1,3-thiazolidin-3-yl]methanone?
[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]-[2-(3-chloro-2-methylphenyl)imino-1,3-thiazolidin-3-yl]methanone has a molecular weight of 454.98 g/mol, XLogP of 5.27, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(1,3-benzoxazol-2-yl)piperidin-4-yl]-[2-(3-chloro-2-methylphenyl)imino-1,3-thiazolidin-3-yl]methanone is sourced from PubChem (CID 16594536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).