3-[(4-fluorophenyl)methyl]-5-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]-1,2,4-thiadiazole
Formula:C21H21N4O2FS2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
3-[(4-fluorophenyl)methyl]-5-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]-1,2,4-thiadiazole is a drug-like molecule.
| MolName | 3-[(4-fluorophenyl)methyl]-5-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]-1,2,4-thiadiazole |
| MolecularFormula | C21H21N4O2FS2 |
| Smiles | O=S(/C=C/c1ccccc1)(N(CC1)CCN1c1nc(Cc(cc2)ccc2F)ns1)=O |
| InChI | InChI=1S/C21H21FN4O2S2/c22-19-8-6-18(7-9-19)16-20-23-21(29-24-20)25-11-13-26(14-12-25)30(27,28)15-10-17-4-2-1-3-5-17/h1-10,15H,11-14,16H2 |
| InChIK | OWYVESCFYWQDQQ-UHFFFAOYSA-N |
| TotalMolweight | 444.554 |
| Molweight | 444.554 |
| MonoisotopicMass | 444.108994 |
| CLogP | 4.1943 |
| CLogS | -3.567 |
| H Acceptors | 6 |
| TotalSurfaceArea | 323.57 |
| Relative PSA | 0.241 |
| PolarSurfaceArea | 103.02 |
| Druglikeness | 2.9874 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.66667 |
| Fragments | 1 |
| Non HAtoms | 30 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 5 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 6 |
| Symmetricatoms | 7 |
| Amides | 1 |
| Aromatic Nitrogens | 2 |
| StereoCon |
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1 - 3-[(4-fluorophenyl)methyl]-5-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]-1,2,4-thiadiazole | 2 - 3-[(4-fluorophenyl)methyl]-5-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]-1,2,4-thiadiazole
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