About S-[(3Z)-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-3-(2-morpholin-4-ylethylidene)piperidin-4-yl] ethanethioate
S-[(3Z)-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-3-(2-morpholin-4-ylethylidene)piperidin-4-yl] ethanethioate (PubChem CID 87662534) has the molecular formula C24H31FN2O3S
and a molecular weight of 446.59 g/mol. Its IUPAC name is S-[(3Z)-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-3-(2-morpholin-4-ylethylidene)piperidin-4-yl] ethanethioate.
Molecular Properties
| Compound Name | S-[(3Z)-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-3-(2-morpholin-4-ylethylidene)piperidin-4-yl] ethanethioate |
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| PubChem CID | 87662534 |
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| Molecular Formula | C24H31FN2O3S |
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| Molecular Weight | 446.59 g/mol |
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| Exact Mass | 446.20 |
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| IUPAC Name | S-[(3Z)-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-3-(2-morpholin-4-ylethylidene)piperidin-4-yl] ethanethioate |
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| SMILES | CC(=O)SC1CCN(C(C(=O)C2CC2)c2ccccc2F)C/C1=C/CN1CCOCC1 |
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| InChI | InChI=1S/C24H31FN2O3S/c1-17(28)31-22-9-11-27(16-19(22)8-10-26-12-14-30-15-13-26)23(24(29)18-6-7-18)20-4-2-3-5-21(20)25/h2-5,8,18,22-23H,6-7,9-16H2,1H3/b19-8- |
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| InChIKey | ODCKQSDESCOSQM-UWVJOHFNSA-N |
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| XLogP | 3.46 |
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| TPSA | 49.85 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 31 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 446.59 |
| LogP ≤ 5 | 3.46 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of S-[(3Z)-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-3-(2-morpholin-4-ylethylidene)piperidin-4-yl] ethanethioate?
The IUPAC name of S-[(3Z)-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-3-(2-morpholin-4-ylethylidene)piperidin-4-yl] ethanethioate (CID 87662534) is S-[(3Z)-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-3-(2-morpholin-4-ylethylidene)piperidin-4-yl] ethanethioate.
What is the SMILES notation for S-[(3Z)-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-3-(2-morpholin-4-ylethylidene)piperidin-4-yl] ethanethioate?
The canonical SMILES for S-[(3Z)-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-3-(2-morpholin-4-ylethylidene)piperidin-4-yl] ethanethioate is CC(=O)SC1CCN(C(C(=O)C2CC2)c2ccccc2F)C/C1=C/CN1CCOCC1.
What is the InChIKey of S-[(3Z)-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-3-(2-morpholin-4-ylethylidene)piperidin-4-yl] ethanethioate?
The InChIKey is ODCKQSDESCOSQM-UWVJOHFNSA-N. The full InChI is InChI=1S/C24H31FN2O3S/c1-17(28)31-22-9-11-27(16-19(22)8-10-26-12-14-30-15-13-26)23(24(29)18-6-7-18)20-4-2-3-5-21(20)25/h2-5,8,18,22-23H,6-7,9-16H2,1H3/b19-8-.
What are the key properties of S-[(3Z)-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-3-(2-morpholin-4-ylethylidene)piperidin-4-yl] ethanethioate?
S-[(3Z)-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-3-(2-morpholin-4-ylethylidene)piperidin-4-yl] ethanethioate has a molecular weight of 446.59 g/mol, XLogP of 3.46, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for S-[(3Z)-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-3-(2-morpholin-4-ylethylidene)piperidin-4-yl] ethanethioate is sourced from PubChem (CID 87662534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).