N-[(Z)-(2-chloro-6-fluorophenyl)methylideneamino]-4-(3-piperidin-1-ylsulfonylphenyl)-1,3-thiazol-2-amine
Formula:C21H20N4O2ClFS2
Mutagenic:none
Tumorigenic:high
Reproductive Effective:none
N-[(Z)-(2-chloro-6-fluorophenyl)methylideneamino]-4-(3-piperidin-1-ylsulfonylphenyl)-1,3-thiazol-2-amine is not a drug-like molecule.
| MolName | N-[(Z)-(2-chloro-6-fluorophenyl)methylideneamino]-4-(3-piperidin-1-ylsulfonylphenyl)-1,3-thiazol-2-amine |
| MolecularFormula | C21H20N4O2ClFS2 |
| Smiles | O=S(c1cccc(-c2csc(N/N=C\c(c(F)ccc3)c3Cl)n2)c1)(N1CCCCC1)=O |
| InChI | InChI=1S/C21H20ClFN4O2S2/c22-18-8-5-9-19(23)17(18)13-24-26-21-25-20(14-30-21)15-6-4-7-16(12-15)31(28,29)27-10-2-1-3-11-27/h4-9,12-14H,1-3,10-11H2,(H,25,26) |
| InChIK | JRANQRQEVGLRGO-UHFFFAOYSA-N |
| TotalMolweight | 478.999 |
| Molweight | 478.999 |
| MonoisotopicMass | 478.070021 |
| CLogP | 7.13 |
| CLogS | -5.805 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 339.65 |
| Relative PSA | 0.25447 |
| PolarSurfaceArea | 111.28 |
| Druglikeness | -1.2488 |
| Mutagenic | none |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde |
| Shape Index | 0.58065 |
| Fragments | 1 |
| Non HAtoms | 31 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| Rotatable Bond | 5 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 6 |
| Symmetricatoms | 3 |
| Amides | 1 |
| Aromatic Nitrogens | 1 |
| BasicNitrogens | 1 |
| StereoCon |
Click to Load Molecule:
1 - N-[(Z)-(2-chloro-6-fluorophenyl)methylideneamino]-4-(3-piperidin-1-ylsulfonylphenyl)-1,3-thiazol-2-amine | 2 - N-[(Z)-(2-chloro-6-fluorophenyl)methylideneamino]-4-(3-piperidin-1-ylsulfonylphenyl)-1,3-thiazol-2-amine
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off