(E)-2-cyano-3-(2-morpholin-4-yl-4-phenyl-1,3-thiazol-5-yl)-N-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enamide
Formula:C25H21N5O6S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-2-cyano-3-(2-morpholin-4-yl-4-phenyl-1,3-thiazol-5-yl)-N-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enamide is not a drug-like molecule.
| MolName | (E)-2-cyano-3-(2-morpholin-4-yl-4-phenyl-1,3-thiazol-5-yl)-N-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enamide |
| MolecularFormula | C25H21N5O6S |
| Smiles | N#C/C(/C(Nc(cc1OCCOc1c1)c1[N+]([O-])=O)=O)=C\c1c(-c2ccccc2)nc(N2CCOCC2)s1 |
| InChI | InChI=1S/C25H21N5O6S/c26-15-17(24(31)27-18-13-20-21(36-11-10-35-20)14-19(18)30(32)33)12-22-23(16-4-2-1-3-5-16)28-25(37-22)29-6-8-34-9-7-29/h1-5,12-14H,6-11H2,(H,27,31) |
| InChIK | LENQPIHJQZPLTD-UHFFFAOYSA-N |
| TotalMolweight | 519.537 |
| Molweight | 519.537 |
| MonoisotopicMass | 519.121255 |
| CLogP | 3.0018 |
| CLogS | -6.136 |
| H Acceptors | 11 |
| H Donors | 1 |
| TotalSurfaceArea | 382.64 |
| Relative PSA | 0.34853 |
| PolarSurfaceArea | 170.77 |
| Druglikeness | -11.409 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | twice activated DB; aromatic nitro |
| Shape Index | 0.45946 |
| Fragments | 1 |
| Non HAtoms | 37 |
| NonCHAtoms | 12 |
| Electronegative Atoms | 12 |
| Rotatable Bond | 6 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 10 |
| Symmetricatoms | 4 |
| Amides | 1 |
| Aromatic Nitrogens | 1 |
| BasicNitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
Click to Load Molecule:
1 - (E)-2-cyano-3-(2-morpholin-4-yl-4-phenyl-1,3-thiazol-5-yl)-N-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enamide | 2 - (E)-2-cyano-3-(2-morpholin-4-yl-4-phenyl-1,3-thiazol-5-yl)-N-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enamide
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