[1-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]pyrrolidin-2-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone
Formula:C27H30N5OFS
Mutagenic:none
Tumorigenic:none
Reproductive Effective:low
[1-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]pyrrolidin-2-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone is not a drug-like molecule.
| MolName | [1-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]pyrrolidin-2-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone |
| MolecularFormula | C27H30N5OFS |
| Smiles | O=C(C(CCC1)N1c1nc(Cc(cc2)ccc2F)ns1)N1CCN(C/C=C/c2ccccc2)CC1 |
| InChI | InChI=1S/C27H30FN5OS/c28-23-12-10-22(11-13-23)20-25-29-27(35-30-25)33-15-5-9-24(33)26(34)32-18-16-31(17-19-32)14-4-8-21-6-2-1-3-7-21/h1-4,6-8,10-13,24H,5,9,14-20H2/t24-/m0/s1 |
| InChIK | AQKNYBIBLJMBRM-DEOSSOPVSA-N |
| TotalMolweight | 491.633 |
| Molweight | 491.633 |
| MonoisotopicMass | 491.215508 |
| CLogP | 5.0383 |
| CLogS | -3.198 |
| H Acceptors | 6 |
| TotalSurfaceArea | 377.08 |
| Relative PSA | 0.175 |
| PolarSurfaceArea | 80.81 |
| Druglikeness | 8.6289 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | low |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.65714 |
| Fragments | 1 |
| Non HAtoms | 35 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| StereoCenters | 1 |
| Rotatable Bond | 7 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 11 |
| Symmetricatoms | 6 |
| Amides | 1 |
| Amines | 1 |
| AlkylAmines | 1 |
| Aromatic Nitrogens | 2 |
| BasicNitrogens | 1 |
| StereoCon | racemate |
Click to Load Molecule:
1 - [1-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]pyrrolidin-2-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone | 2 - [1-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]pyrrolidin-2-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone
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