About ethyl 5-[4-[[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]triazol-1-yl]pentanoate
ethyl 5-[4-[[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]triazol-1-yl]pentanoate (PubChem CID 74020474) has the molecular formula C26H33FN4O3S
and a molecular weight of 500.64 g/mol. Its IUPAC name is ethyl 5-[4-[[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]triazol-1-yl]pentanoate.
Molecular Properties
| Compound Name | ethyl 5-[4-[[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]triazol-1-yl]pentanoate |
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| PubChem CID | 74020474 |
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| Molecular Formula | C26H33FN4O3S |
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| Molecular Weight | 500.64 g/mol |
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| Exact Mass | 500.23 |
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| IUPAC Name | ethyl 5-[4-[[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]triazol-1-yl]pentanoate |
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| SMILES | CCOC(=O)CCCCn1cc(C=C2CN(C(C(=O)C3CC3)c3ccccc3F)CCC2S)nn1 |
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| InChI | InChI=1S/C26H33FN4O3S/c1-2-34-24(32)9-5-6-13-31-17-20(28-29-31)15-19-16-30(14-12-23(19)35)25(26(33)18-10-11-18)21-7-3-4-8-22(21)27/h3-4,7-8,15,17-18,23,25,35H,2,5-6,9-14,16H2,1H3 |
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| InChIKey | XNGYIWXGPZOZJG-UHFFFAOYSA-N |
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| XLogP | 4.26 |
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| TPSA | 77.32 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 500.64 |
| LogP ≤ 5 | 4.26 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of ethyl 5-[4-[[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]triazol-1-yl]pentanoate?
The IUPAC name of ethyl 5-[4-[[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]triazol-1-yl]pentanoate (CID 74020474) is ethyl 5-[4-[[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]triazol-1-yl]pentanoate.
What is the SMILES notation for ethyl 5-[4-[[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]triazol-1-yl]pentanoate?
The canonical SMILES for ethyl 5-[4-[[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]triazol-1-yl]pentanoate is CCOC(=O)CCCCn1cc(C=C2CN(C(C(=O)C3CC3)c3ccccc3F)CCC2S)nn1.
What is the InChIKey of ethyl 5-[4-[[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]triazol-1-yl]pentanoate?
The InChIKey is XNGYIWXGPZOZJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33FN4O3S/c1-2-34-24(32)9-5-6-13-31-17-20(28-29-31)15-19-16-30(14-12-23(19)35)25(26(33)18-10-11-18)21-7-3-4-8-22(21)27/h3-4,7-8,15,17-18,23,25,35H,2,5-6,9-14,16H2,1H3.
What are the key properties of ethyl 5-[4-[[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]triazol-1-yl]pentanoate?
ethyl 5-[4-[[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]triazol-1-yl]pentanoate has a molecular weight of 500.64 g/mol, XLogP of 4.26, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[4-[[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]triazol-1-yl]pentanoate is sourced from PubChem (CID 74020474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).