About (2Z)-4-(3,4-dichlorophenyl)-2-[[2-(1,4-dimethylpiperidin-4-yl)phenyl]methylidene]thiomorpholin-3-one
(2Z)-4-(3,4-dichlorophenyl)-2-[[2-(1,4-dimethylpiperidin-4-yl)phenyl]methylidene]thiomorpholin-3-one (PubChem CID 22346489) has the molecular formula C24H26Cl2N2OS
and a molecular weight of 461.46 g/mol. Its IUPAC name is (2Z)-4-(3,4-dichlorophenyl)-2-[[2-(1,4-dimethylpiperidin-4-yl)phenyl]methylidene]thiomorpholin-3-one.
Molecular Properties
| Compound Name | (2Z)-4-(3,4-dichlorophenyl)-2-[[2-(1,4-dimethylpiperidin-4-yl)phenyl]methylidene]thiomorpholin-3-one |
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| PubChem CID | 22346489 |
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| Molecular Formula | C24H26Cl2N2OS |
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| Molecular Weight | 461.46 g/mol |
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| Exact Mass | 460.11 |
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| IUPAC Name | (2Z)-4-(3,4-dichlorophenyl)-2-[[2-(1,4-dimethylpiperidin-4-yl)phenyl]methylidene]thiomorpholin-3-one |
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| SMILES | CN1CCC(C)(c2ccccc2/C=C2\SCCN(c3ccc(Cl)c(Cl)c3)C2=O)CC1 |
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| InChI | InChI=1S/C24H26Cl2N2OS/c1-24(9-11-27(2)12-10-24)19-6-4-3-5-17(19)15-22-23(29)28(13-14-30-22)18-7-8-20(25)21(26)16-18/h3-8,15-16H,9-14H2,1-2H3/b22-15- |
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| InChIKey | WMPWDXPAECKKJE-JCMHNJIXSA-N |
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| XLogP | 6.10 |
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| TPSA | 23.55 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 3 |
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| Rotatable Bonds | 3 |
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| Heavy Atoms | 30 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 461.46 |
| LogP ≤ 5 | 6.10 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 3 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (2Z)-4-(3,4-dichlorophenyl)-2-[[2-(1,4-dimethylpiperidin-4-yl)phenyl]methylidene]thiomorpholin-3-one?
The IUPAC name of (2Z)-4-(3,4-dichlorophenyl)-2-[[2-(1,4-dimethylpiperidin-4-yl)phenyl]methylidene]thiomorpholin-3-one (CID 22346489) is (2Z)-4-(3,4-dichlorophenyl)-2-[[2-(1,4-dimethylpiperidin-4-yl)phenyl]methylidene]thiomorpholin-3-one.
What is the SMILES notation for (2Z)-4-(3,4-dichlorophenyl)-2-[[2-(1,4-dimethylpiperidin-4-yl)phenyl]methylidene]thiomorpholin-3-one?
The canonical SMILES for (2Z)-4-(3,4-dichlorophenyl)-2-[[2-(1,4-dimethylpiperidin-4-yl)phenyl]methylidene]thiomorpholin-3-one is CN1CCC(C)(c2ccccc2/C=C2\SCCN(c3ccc(Cl)c(Cl)c3)C2=O)CC1.
What is the InChIKey of (2Z)-4-(3,4-dichlorophenyl)-2-[[2-(1,4-dimethylpiperidin-4-yl)phenyl]methylidene]thiomorpholin-3-one?
The InChIKey is WMPWDXPAECKKJE-JCMHNJIXSA-N. The full InChI is InChI=1S/C24H26Cl2N2OS/c1-24(9-11-27(2)12-10-24)19-6-4-3-5-17(19)15-22-23(29)28(13-14-30-22)18-7-8-20(25)21(26)16-18/h3-8,15-16H,9-14H2,1-2H3/b22-15-.
What are the key properties of (2Z)-4-(3,4-dichlorophenyl)-2-[[2-(1,4-dimethylpiperidin-4-yl)phenyl]methylidene]thiomorpholin-3-one?
(2Z)-4-(3,4-dichlorophenyl)-2-[[2-(1,4-dimethylpiperidin-4-yl)phenyl]methylidene]thiomorpholin-3-one has a molecular weight of 461.46 g/mol, XLogP of 6.10, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-4-(3,4-dichlorophenyl)-2-[[2-(1,4-dimethylpiperidin-4-yl)phenyl]methylidene]thiomorpholin-3-one is sourced from PubChem (CID 22346489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).