(3R)-N-[(Z)-[2-(1,3-benzoxazol-2-ylsulfanyl)cyclohexen-1-yl]methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
Formula:C23H21N3O4S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(3R)-N-[(Z)-[2-(1,3-benzoxazol-2-ylsulfanyl)cyclohexen-1-yl]methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is a drug-like molecule.
| MolName | (3R)-N-[(Z)-[2-(1,3-benzoxazol-2-ylsulfanyl)cyclohexen-1-yl]methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide |
| MolecularFormula | C23H21N3O4S |
| Smiles | O=C([C@@H]1Oc(cccc2)c2OC1)N/N=C\C(CCCC1)=C1Sc1nc(cccc2)c2o1 |
| InChI | InChI=1S/C23H21N3O4S/c27-22(20-14-28-18-10-4-5-11-19(18)29-20)26-24-13-15-7-1-6-12-21(15)31-23-25-16-8-2-3-9-17(16)30-23/h2-5,8-11,13,20H,1,6-7,12,14H2,(H,26,27)/t20-/m1/s1 |
| InChIK | DUYZGTGODIBWMR-HXUWFJFHSA-N |
| TotalMolweight | 435.503 |
| Molweight | 435.503 |
| MonoisotopicMass | 435.125277 |
| CLogP | 4.3291 |
| CLogS | -6.173 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 324.75 |
| Relative PSA | 0.30356 |
| PolarSurfaceArea | 111.25 |
| Druglikeness | 0.95882 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.58065 |
| Fragments | 1 |
| Non HAtoms | 31 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| StereoCenters | 1 |
| Rotatable Bond | 5 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 15 |
| Sp3Atoms | 9 |
| Aromatic Nitrogens | 1 |
| StereoCon | this enantiomer |
Click to Load Molecule:
1 - (3R)-N-[(Z)-[2-(1,3-benzoxazol-2-ylsulfanyl)cyclohexen-1-yl]methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide | 2 - (3R)-N-[(Z)-[2-(1,3-benzoxazol-2-ylsulfanyl)cyclohexen-1-yl]methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
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