About 4-[4-(4-benzylpiperidin-1-yl)sulfonylphenyl]-3-(3-morpholin-4-ylpropyl)-N-phenyl-1,3-thiazol-2-imine
4-[4-(4-benzylpiperidin-1-yl)sulfonylphenyl]-3-(3-morpholin-4-ylpropyl)-N-phenyl-1,3-thiazol-2-imine (PubChem CID 5120876) has the molecular formula C34H40N4O3S2
and a molecular weight of 616.85 g/mol. Its IUPAC name is 4-[4-(4-benzylpiperidin-1-yl)sulfonylphenyl]-3-(3-morpholin-4-ylpropyl)-N-phenyl-1,3-thiazol-2-imine.
Molecular Properties
| Compound Name | 4-[4-(4-benzylpiperidin-1-yl)sulfonylphenyl]-3-(3-morpholin-4-ylpropyl)-N-phenyl-1,3-thiazol-2-imine |
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| PubChem CID | 5120876 |
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| Molecular Formula | C34H40N4O3S2 |
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| Molecular Weight | 616.85 g/mol |
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| Exact Mass | 616.25 |
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| IUPAC Name | 4-[4-(4-benzylpiperidin-1-yl)sulfonylphenyl]-3-(3-morpholin-4-ylpropyl)-N-phenyl-1,3-thiazol-2-imine |
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| SMILES | O=S(=O)(c1ccc(-c2cs/c(=N\c3ccccc3)n2CCCN2CCOCC2)cc1)N1CCC(Cc2ccccc2)CC1 |
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| InChI | InChI=1S/C34H40N4O3S2/c39-43(40,37-20-16-29(17-21-37)26-28-8-3-1-4-9-28)32-14-12-30(13-15-32)33-27-42-34(35-31-10-5-2-6-11-31)38(33)19-7-18-36-22-24-41-25-23-36/h1-6,8-15,27,29H,7,16-26H2/b35-34- |
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| InChIKey | HOAJXZNUHXUTQU-KNWKATPGSA-N |
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| XLogP | 5.81 |
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| TPSA | 67.14 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 43 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 616.85 |
| LogP ≤ 5 | 5.81 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'thiaz_ene_A(128)', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 4-[4-(4-benzylpiperidin-1-yl)sulfonylphenyl]-3-(3-morpholin-4-ylpropyl)-N-phenyl-1,3-thiazol-2-imine?
The IUPAC name of 4-[4-(4-benzylpiperidin-1-yl)sulfonylphenyl]-3-(3-morpholin-4-ylpropyl)-N-phenyl-1,3-thiazol-2-imine (CID 5120876) is 4-[4-(4-benzylpiperidin-1-yl)sulfonylphenyl]-3-(3-morpholin-4-ylpropyl)-N-phenyl-1,3-thiazol-2-imine.
What is the SMILES notation for 4-[4-(4-benzylpiperidin-1-yl)sulfonylphenyl]-3-(3-morpholin-4-ylpropyl)-N-phenyl-1,3-thiazol-2-imine?
The canonical SMILES for 4-[4-(4-benzylpiperidin-1-yl)sulfonylphenyl]-3-(3-morpholin-4-ylpropyl)-N-phenyl-1,3-thiazol-2-imine is O=S(=O)(c1ccc(-c2cs/c(=N\c3ccccc3)n2CCCN2CCOCC2)cc1)N1CCC(Cc2ccccc2)CC1.
What is the InChIKey of 4-[4-(4-benzylpiperidin-1-yl)sulfonylphenyl]-3-(3-morpholin-4-ylpropyl)-N-phenyl-1,3-thiazol-2-imine?
The InChIKey is HOAJXZNUHXUTQU-KNWKATPGSA-N. The full InChI is InChI=1S/C34H40N4O3S2/c39-43(40,37-20-16-29(17-21-37)26-28-8-3-1-4-9-28)32-14-12-30(13-15-32)33-27-42-34(35-31-10-5-2-6-11-31)38(33)19-7-18-36-22-24-41-25-23-36/h1-6,8-15,27,29H,7,16-26H2/b35-34-.
What are the key properties of 4-[4-(4-benzylpiperidin-1-yl)sulfonylphenyl]-3-(3-morpholin-4-ylpropyl)-N-phenyl-1,3-thiazol-2-imine?
4-[4-(4-benzylpiperidin-1-yl)sulfonylphenyl]-3-(3-morpholin-4-ylpropyl)-N-phenyl-1,3-thiazol-2-imine has a molecular weight of 616.85 g/mol, XLogP of 5.81, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-benzylpiperidin-1-yl)sulfonylphenyl]-3-(3-morpholin-4-ylpropyl)-N-phenyl-1,3-thiazol-2-imine is sourced from PubChem (CID 5120876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).