N-[(Z)-[2-(1,3-benzoxazol-2-ylsulfanyl)cyclohexen-1-yl]methylideneamino]-4-fluorobenzamide
Formula:C21H18N3O2FS
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
N-[(Z)-[2-(1,3-benzoxazol-2-ylsulfanyl)cyclohexen-1-yl]methylideneamino]-4-fluorobenzamide is a drug-like molecule.
| MolName | N-[(Z)-[2-(1,3-benzoxazol-2-ylsulfanyl)cyclohexen-1-yl]methylideneamino]-4-fluorobenzamide |
| MolecularFormula | C21H18N3O2FS |
| Smiles | O=C(c(cc1)ccc1F)N/N=C\C(CCCC1)=C1Sc1nc(cccc2)c2o1 |
| InChI | InChI=1S/C21H18FN3O2S/c22-16-11-9-14(10-12-16)20(26)25-23-13-15-5-1-4-8-19(15)28-21-24-17-6-2-3-7-18(17)27-21/h2-3,6-7,9-13H,1,4-5,8H2,(H,25,26) |
| InChIK | JYOQYOPROGKPQB-UHFFFAOYSA-N |
| TotalMolweight | 395.457 |
| Molweight | 395.457 |
| MonoisotopicMass | 395.110375 |
| CLogP | 4.8878 |
| CLogS | -6.465 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 298.34 |
| Relative PSA | 0.26339 |
| PolarSurfaceArea | 92.79 |
| Druglikeness | -0.86622 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.60714 |
| Fragments | 1 |
| Non HAtoms | 28 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 5 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 15 |
| Sp3Atoms | 5 |
| Symmetricatoms | 2 |
| Aromatic Nitrogens | 1 |
| StereoCon |
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1 - N-[(Z)-[2-(1,3-benzoxazol-2-ylsulfanyl)cyclohexen-1-yl]methylideneamino]-4-fluorobenzamide | 2 - N-[(Z)-[2-(1,3-benzoxazol-2-ylsulfanyl)cyclohexen-1-yl]methylideneamino]-4-fluorobenzamide
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