[3-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]phenyl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone
Formula:C29H27N4O2FS
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
[3-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]phenyl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone is not a drug-like molecule.
| MolName | [3-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]phenyl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone |
| MolecularFormula | C29H27N4O2FS |
| Smiles | O=C(c1cccc(Oc2nc(Cc(cc3)ccc3F)ns2)c1)N1CCN(C/C=C/c2ccccc2)CC1 |
| InChI | InChI=1S/C29H27FN4O2S/c30-25-13-11-23(12-14-25)20-27-31-29(37-32-27)36-26-10-4-9-24(21-26)28(35)34-18-16-33(17-19-34)15-5-8-22-6-2-1-3-7-22/h1-14,21H,15-20H2 |
| InChIK | RVDXCDKVLYBEBV-UHFFFAOYSA-N |
| TotalMolweight | 514.623 |
| Molweight | 514.623 |
| MonoisotopicMass | 514.183874 |
| CLogP | 6.3796 |
| CLogS | -4.933 |
| H Acceptors | 6 |
| TotalSurfaceArea | 396.26 |
| Relative PSA | 0.18281 |
| PolarSurfaceArea | 86.8 |
| Druglikeness | 6.8789 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.67568 |
| Fragments | 1 |
| Non HAtoms | 37 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 8 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 23 |
| Sp3Atoms | 8 |
| Symmetricatoms | 6 |
| Amides | 1 |
| Amines | 1 |
| AlkylAmines | 1 |
| Aromatic Nitrogens | 2 |
| BasicNitrogens | 1 |
| StereoCon |
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1 - [3-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]phenyl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone | 2 - [3-[[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]phenyl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone
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