(E)-2-(5-chloro-1,3-benzoxazol-2-yl)-3-(4-piperidin-1-ylsulfonylanilino)prop-2-enenitrile
Formula:C21H19N4O3ClS
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-2-(5-chloro-1,3-benzoxazol-2-yl)-3-(4-piperidin-1-ylsulfonylanilino)prop-2-enenitrile is a drug-like molecule.
| MolName | (E)-2-(5-chloro-1,3-benzoxazol-2-yl)-3-(4-piperidin-1-ylsulfonylanilino)prop-2-enenitrile |
| MolecularFormula | C21H19N4O3ClS |
| Smiles | N#C/C(/c1nc(cc(cc2)Cl)c2o1)=C\Nc(cc1)ccc1S(N1CCCCC1)(=O)=O |
| InChI | InChI=1S/C21H19ClN4O3S/c22-16-4-9-20-19(12-16)25-21(29-20)15(13-23)14-24-17-5-7-18(8-6-17)30(27,28)26-10-2-1-3-11-26/h4-9,12,14,24H,1-3,10-11H2 |
| InChIK | WVGGXZVNKBWEOC-UHFFFAOYSA-N |
| TotalMolweight | 442.926 |
| Molweight | 442.926 |
| MonoisotopicMass | 442.086638 |
| CLogP | 3.2174 |
| CLogS | -4.535 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 323.55 |
| Relative PSA | 0.25415 |
| PolarSurfaceArea | 107.61 |
| Druglikeness | -1.2264 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | high |
| Nasty Functions | |
| Shape Index | 0.6 |
| Fragments | 1 |
| Non HAtoms | 30 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 4 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 15 |
| Sp3Atoms | 6 |
| Symmetricatoms | 5 |
| Amides | 1 |
| Aromatic Nitrogens | 1 |
| StereoCon |
Click to Load Molecule:
1 - (E)-2-(5-chloro-1,3-benzoxazol-2-yl)-3-(4-piperidin-1-ylsulfonylanilino)prop-2-enenitrile | 2 - (E)-2-(5-chloro-1,3-benzoxazol-2-yl)-3-(4-piperidin-1-ylsulfonylanilino)prop-2-enenitrile
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off