3-[(E)-2-[4-bromo-2-(trifluoromethyl)phenyl]ethenyl]-5-(thiomorpholin-4-ylmethyl)-1,2,4-oxadiazole
Formula:C16H15N3OBrF3S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
3-[(E)-2-[4-bromo-2-(trifluoromethyl)phenyl]ethenyl]-5-(thiomorpholin-4-ylmethyl)-1,2,4-oxadiazole is a drug-like molecule.
| MolName | 3-[(E)-2-[4-bromo-2-(trifluoromethyl)phenyl]ethenyl]-5-(thiomorpholin-4-ylmethyl)-1,2,4-oxadiazole |
| MolecularFormula | C16H15N3OBrF3S |
| Smiles | FC(c1c(/C=C/c2noc(CN3CCSCC3)n2)ccc(Br)c1)(F)F |
| InChI | InChI=1S/C16H15BrF3N3OS/c17-12-3-1-11(13(9-12)16(18,19)20)2-4-14-21-15(24-22-14)10-23-5-7-25-8-6-23/h1-4,9H,5-8,10H2 |
| InChIK | QGFVESUMODKEHW-UHFFFAOYSA-N |
| TotalMolweight | 434.279 |
| Molweight | 434.279 |
| MonoisotopicMass | 433.007127 |
| CLogP | 3.5045 |
| CLogS | -3.673 |
| H Acceptors | 4 |
| TotalSurfaceArea | 277.91 |
| Relative PSA | 0.20543 |
| PolarSurfaceArea | 67.46 |
| Druglikeness | -5.32 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.6 |
| Fragments | 1 |
| Non HAtoms | 25 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 5 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 11 |
| Sp3Atoms | 8 |
| Symmetricatoms | 4 |
| Amines | 1 |
| AlkylAmines | 1 |
| Aromatic Nitrogens | 2 |
| BasicNitrogens | 1 |
| StereoCon |
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1 - 3-[(E)-2-[4-bromo-2-(trifluoromethyl)phenyl]ethenyl]-5-(thiomorpholin-4-ylmethyl)-1,2,4-oxadiazole | 2 - 3-[(E)-2-[4-bromo-2-(trifluoromethyl)phenyl]ethenyl]-5-(thiomorpholin-4-ylmethyl)-1,2,4-oxadiazole
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