About [2-(2-ethylpiperidin-1-yl)-2-oxoethyl] 2-(1,3-benzothiazol-2-yl)-2-cyano-N-(2-fluorophenyl)ethanimidothioate
[2-(2-ethylpiperidin-1-yl)-2-oxoethyl] 2-(1,3-benzothiazol-2-yl)-2-cyano-N-(2-fluorophenyl)ethanimidothioate (PubChem CID 155550244) has the molecular formula C25H25FN4OS2
and a molecular weight of 480.63 g/mol. Its IUPAC name is [2-(2-ethylpiperidin-1-yl)-2-oxoethyl] 2-(1,3-benzothiazol-2-yl)-2-cyano-N-(2-fluorophenyl)ethanimidothioate.
Molecular Properties
| Compound Name | [2-(2-ethylpiperidin-1-yl)-2-oxoethyl] 2-(1,3-benzothiazol-2-yl)-2-cyano-N-(2-fluorophenyl)ethanimidothioate |
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| PubChem CID | 155550244 |
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| Molecular Formula | C25H25FN4OS2 |
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| Molecular Weight | 480.63 g/mol |
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| Exact Mass | 480.15 |
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| IUPAC Name | [2-(2-ethylpiperidin-1-yl)-2-oxoethyl] 2-(1,3-benzothiazol-2-yl)-2-cyano-N-(2-fluorophenyl)ethanimidothioate |
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| SMILES | CCC1CCCCN1C(=O)CS/C(=N\c1ccccc1F)C(C#N)c1nc2ccccc2s1 |
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| InChI | InChI=1S/C25H25FN4OS2/c1-2-17-9-7-8-14-30(17)23(31)16-32-24(28-20-11-4-3-10-19(20)26)18(15-27)25-29-21-12-5-6-13-22(21)33-25/h3-6,10-13,17-18H,2,7-9,14,16H2,1H3/b28-24- |
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| InChIKey | IZVGTPFVNLIFSF-COOPMVRXSA-N |
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| XLogP | 6.30 |
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| TPSA | 69.35 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 33 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 480.63 |
| LogP ≤ 5 | 6.30 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [2-(2-ethylpiperidin-1-yl)-2-oxoethyl] 2-(1,3-benzothiazol-2-yl)-2-cyano-N-(2-fluorophenyl)ethanimidothioate?
The IUPAC name of [2-(2-ethylpiperidin-1-yl)-2-oxoethyl] 2-(1,3-benzothiazol-2-yl)-2-cyano-N-(2-fluorophenyl)ethanimidothioate (CID 155550244) is [2-(2-ethylpiperidin-1-yl)-2-oxoethyl] 2-(1,3-benzothiazol-2-yl)-2-cyano-N-(2-fluorophenyl)ethanimidothioate.
What is the SMILES notation for [2-(2-ethylpiperidin-1-yl)-2-oxoethyl] 2-(1,3-benzothiazol-2-yl)-2-cyano-N-(2-fluorophenyl)ethanimidothioate?
The canonical SMILES for [2-(2-ethylpiperidin-1-yl)-2-oxoethyl] 2-(1,3-benzothiazol-2-yl)-2-cyano-N-(2-fluorophenyl)ethanimidothioate is CCC1CCCCN1C(=O)CS/C(=N\c1ccccc1F)C(C#N)c1nc2ccccc2s1.
What is the InChIKey of [2-(2-ethylpiperidin-1-yl)-2-oxoethyl] 2-(1,3-benzothiazol-2-yl)-2-cyano-N-(2-fluorophenyl)ethanimidothioate?
The InChIKey is IZVGTPFVNLIFSF-COOPMVRXSA-N. The full InChI is InChI=1S/C25H25FN4OS2/c1-2-17-9-7-8-14-30(17)23(31)16-32-24(28-20-11-4-3-10-19(20)26)18(15-27)25-29-21-12-5-6-13-22(21)33-25/h3-6,10-13,17-18H,2,7-9,14,16H2,1H3/b28-24-.
What are the key properties of [2-(2-ethylpiperidin-1-yl)-2-oxoethyl] 2-(1,3-benzothiazol-2-yl)-2-cyano-N-(2-fluorophenyl)ethanimidothioate?
[2-(2-ethylpiperidin-1-yl)-2-oxoethyl] 2-(1,3-benzothiazol-2-yl)-2-cyano-N-(2-fluorophenyl)ethanimidothioate has a molecular weight of 480.63 g/mol, XLogP of 6.30, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-ethylpiperidin-1-yl)-2-oxoethyl] 2-(1,3-benzothiazol-2-yl)-2-cyano-N-(2-fluorophenyl)ethanimidothioate is sourced from PubChem (CID 155550244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).