About ethyl 2-[4-[(Z)-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]piperidin-1-yl]acetate
ethyl 2-[4-[(Z)-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]piperidin-1-yl]acetate (PubChem CID 87661947) has the molecular formula C26H35FN2O3S
and a molecular weight of 474.64 g/mol. Its IUPAC name is ethyl 2-[4-[(Z)-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]piperidin-1-yl]acetate.
Molecular Properties
| Compound Name | ethyl 2-[4-[(Z)-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]piperidin-1-yl]acetate |
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| PubChem CID | 87661947 |
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| Molecular Formula | C26H35FN2O3S |
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| Molecular Weight | 474.64 g/mol |
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| Exact Mass | 474.24 |
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| IUPAC Name | ethyl 2-[4-[(Z)-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]piperidin-1-yl]acetate |
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| SMILES | CCOC(=O)CN1CCC(/C=C2/CN(C(C(=O)C3CC3)c3ccccc3F)CCC2S)CC1 |
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| InChI | InChI=1S/C26H35FN2O3S/c1-2-32-24(30)17-28-12-9-18(10-13-28)15-20-16-29(14-11-23(20)33)25(26(31)19-7-8-19)21-5-3-4-6-22(21)27/h3-6,15,18-19,23,25,33H,2,7-14,16-17H2,1H3/b20-15- |
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| InChIKey | WSMLDJNGBFHRQM-HKWRFOASSA-N |
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| XLogP | 4.05 |
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| TPSA | 49.85 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 33 |
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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 | 474.64 |
| LogP ≤ 5 | 4.05 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of ethyl 2-[4-[(Z)-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]piperidin-1-yl]acetate?
The IUPAC name of ethyl 2-[4-[(Z)-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]piperidin-1-yl]acetate (CID 87661947) is ethyl 2-[4-[(Z)-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]piperidin-1-yl]acetate.
What is the SMILES notation for ethyl 2-[4-[(Z)-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]piperidin-1-yl]acetate?
The canonical SMILES for ethyl 2-[4-[(Z)-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]piperidin-1-yl]acetate is CCOC(=O)CN1CCC(/C=C2/CN(C(C(=O)C3CC3)c3ccccc3F)CCC2S)CC1.
What is the InChIKey of ethyl 2-[4-[(Z)-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]piperidin-1-yl]acetate?
The InChIKey is WSMLDJNGBFHRQM-HKWRFOASSA-N. The full InChI is InChI=1S/C26H35FN2O3S/c1-2-32-24(30)17-28-12-9-18(10-13-28)15-20-16-29(14-11-23(20)33)25(26(31)19-7-8-19)21-5-3-4-6-22(21)27/h3-6,15,18-19,23,25,33H,2,7-14,16-17H2,1H3/b20-15-.
What are the key properties of ethyl 2-[4-[(Z)-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]piperidin-1-yl]acetate?
ethyl 2-[4-[(Z)-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]piperidin-1-yl]acetate has a molecular weight of 474.64 g/mol, XLogP of 4.05, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[(Z)-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]piperidin-1-yl]acetate is sourced from PubChem (CID 87661947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).