(E)-N-[5-(oxolan-2-yl)-1,3,4-thiadiazol-2-yl]-3-(4-phenylmethoxyphenyl)prop-2-enamide
Formula:C22H21N3O3S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-N-[5-(oxolan-2-yl)-1,3,4-thiadiazol-2-yl]-3-(4-phenylmethoxyphenyl)prop-2-enamide is a drug-like molecule.
| MolName | (E)-N-[5-(oxolan-2-yl)-1,3,4-thiadiazol-2-yl]-3-(4-phenylmethoxyphenyl)prop-2-enamide |
| MolecularFormula | C22H21N3O3S |
| Smiles | O=C(/C=C/c(cc1)ccc1OCc1ccccc1)Nc1nnc(C2OCCC2)s1 |
| InChI | InChI=1S/C22H21N3O3S/c26-20(23-22-25-24-21(29-22)19-7-4-14-27-19)13-10-16-8-11-18(12-9-16)28-15-17-5-2-1-3-6-17/h1-3,5-6,8-13,19H,4,7,14-15H2,(H,23,25,26)/t19-/m0/s1 |
| InChIK | VITPXVFGZLQLMP-IBGZPJMESA-N |
| TotalMolweight | 407.493 |
| Molweight | 407.493 |
| MonoisotopicMass | 407.130362 |
| CLogP | 3.73 |
| CLogS | -4.515 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 315.99 |
| Relative PSA | 0.27469 |
| PolarSurfaceArea | 101.58 |
| Druglikeness | 0.89383 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.68966 |
| Fragments | 1 |
| Non HAtoms | 29 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| StereoCenters | 1 |
| Rotatable Bond | 7 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 7 |
| Symmetricatoms | 4 |
| Amides | 1 |
| Aromatic Nitrogens | 2 |
| StereoCon | racemate |
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1 - (E)-N-[5-(oxolan-2-yl)-1,3,4-thiadiazol-2-yl]-3-(4-phenylmethoxyphenyl)prop-2-enamide | 2 - (E)-N-[5-(oxolan-2-yl)-1,3,4-thiadiazol-2-yl]-3-(4-phenylmethoxyphenyl)prop-2-enamide
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