N-cyclohexyl-3-[(1,1-dioxo-1,2-benzothiazol-3-yl)-[(Z)-(2-fluorophenyl)methylideneamino]amino]propanamide
Formula:C23H25N4O3FS
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
N-cyclohexyl-3-[(1,1-dioxo-1,2-benzothiazol-3-yl)-[(Z)-(2-fluorophenyl)methylideneamino]amino]propanamide is a drug-like molecule.
| MolName | N-cyclohexyl-3-[(1,1-dioxo-1,2-benzothiazol-3-yl)-[(Z)-(2-fluorophenyl)methylideneamino]amino]propanamide |
| MolecularFormula | C23H25N4O3FS |
| Smiles | O=C(CCN(C(c1c2cccc1)=NS2(=O)=O)/N=C\c(cccc1)c1F)NC1CCCCC1 |
| InChI | InChI=1S/C23H25FN4O3S/c24-20-12-6-4-8-17(20)16-25-28(15-14-22(29)26-18-9-2-1-3-10-18)23-19-11-5-7-13-21(19)32(30,31)27-23/h4-8,11-13,16,18H,1-3,9-10,14-15H2,(H,26,29) |
| InChIK | GYPBUTCKYJKLLN-UHFFFAOYSA-N |
| TotalMolweight | 456.541 |
| Molweight | 456.541 |
| MonoisotopicMass | 456.163139 |
| CLogP | 4.0711 |
| CLogS | -5.147 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 337.01 |
| Relative PSA | 0.23634 |
| PolarSurfaceArea | 99.58 |
| Druglikeness | 0.14076 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde |
| Shape Index | 0.46875 |
| Fragments | 1 |
| Non HAtoms | 32 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 6 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 9 |
| Symmetricatoms | 3 |
| Amides | 1 |
| BasicNitrogens | 1 |
| StereoCon |
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1 - N-cyclohexyl-3-[(1,1-dioxo-1,2-benzothiazol-3-yl)-[(Z)-(2-fluorophenyl)methylideneamino]amino]propanamide | 2 - N-cyclohexyl-3-[(1,1-dioxo-1,2-benzothiazol-3-yl)-[(Z)-(2-fluorophenyl)methylideneamino]amino]propanamide
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