About N-cyclohexyl-3-[2-(4-fluorophenyl)ethylamino]-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]propanamide
N-cyclohexyl-3-[2-(4-fluorophenyl)ethylamino]-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]propanamide (PubChem CID 24968551) has the molecular formula C28H37FN4O3S
and a molecular weight of 528.69 g/mol. Its IUPAC name is N-cyclohexyl-3-[2-(4-fluorophenyl)ethylamino]-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]propanamide.
Molecular Properties
| Compound Name | N-cyclohexyl-3-[2-(4-fluorophenyl)ethylamino]-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]propanamide |
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| PubChem CID | 24968551 |
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| Molecular Formula | C28H37FN4O3S |
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| Molecular Weight | 528.69 g/mol |
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| Exact Mass | 528.26 |
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| IUPAC Name | N-cyclohexyl-3-[2-(4-fluorophenyl)ethylamino]-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]propanamide |
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| SMILES | O=C(CCNCCc1ccc(F)cc1)N(CCNCCc1ccc(O)c2[nH]c(=O)sc12)C1CCCCC1 |
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| InChI | InChI=1S/C28H37FN4O3S/c29-22-9-6-20(7-10-22)12-15-30-17-14-25(35)33(23-4-2-1-3-5-23)19-18-31-16-13-21-8-11-24(34)26-27(21)37-28(36)32-26/h6-11,23,30-31,34H,1-5,12-19H2,(H,32,36) |
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| InChIKey | SKUYRKLTSLJKQP-UHFFFAOYSA-N |
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| XLogP | 3.95 |
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| TPSA | 97.46 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 13 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 528.69 |
| LogP ≤ 5 | 3.95 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-cyclohexyl-3-[2-(4-fluorophenyl)ethylamino]-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]propanamide?
The IUPAC name of N-cyclohexyl-3-[2-(4-fluorophenyl)ethylamino]-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]propanamide (CID 24968551) is N-cyclohexyl-3-[2-(4-fluorophenyl)ethylamino]-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]propanamide.
What is the SMILES notation for N-cyclohexyl-3-[2-(4-fluorophenyl)ethylamino]-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]propanamide?
The canonical SMILES for N-cyclohexyl-3-[2-(4-fluorophenyl)ethylamino]-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]propanamide is O=C(CCNCCc1ccc(F)cc1)N(CCNCCc1ccc(O)c2[nH]c(=O)sc12)C1CCCCC1.
What is the InChIKey of N-cyclohexyl-3-[2-(4-fluorophenyl)ethylamino]-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]propanamide?
The InChIKey is SKUYRKLTSLJKQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37FN4O3S/c29-22-9-6-20(7-10-22)12-15-30-17-14-25(35)33(23-4-2-1-3-5-23)19-18-31-16-13-21-8-11-24(34)26-27(21)37-28(36)32-26/h6-11,23,30-31,34H,1-5,12-19H2,(H,32,36).
What are the key properties of N-cyclohexyl-3-[2-(4-fluorophenyl)ethylamino]-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]propanamide?
N-cyclohexyl-3-[2-(4-fluorophenyl)ethylamino]-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]propanamide has a molecular weight of 528.69 g/mol, XLogP of 3.95, 13 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-3-[2-(4-fluorophenyl)ethylamino]-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]propanamide is sourced from PubChem (CID 24968551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).