N-cyclohexyl-3-[(1,1-dioxo-1,2-benzothiazol-3-yl)-[(Z)-pyridin-3-ylmethylideneamino]amino]propanamide
Formula:C22H25N5O3S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
N-cyclohexyl-3-[(1,1-dioxo-1,2-benzothiazol-3-yl)-[(Z)-pyridin-3-ylmethylideneamino]amino]propanamide is a drug-like molecule.
| MolName | N-cyclohexyl-3-[(1,1-dioxo-1,2-benzothiazol-3-yl)-[(Z)-pyridin-3-ylmethylideneamino]amino]propanamide |
| MolecularFormula | C22H25N5O3S |
| Smiles | O=C(CCN(C(c1c2cccc1)=NS2(=O)=O)/N=C\c1cnccc1)NC1CCCCC1 |
| InChI | InChI=1S/C22H25N5O3S/c28-21(25-18-8-2-1-3-9-18)12-14-27(24-16-17-7-6-13-23-15-17)22-19-10-4-5-11-20(19)31(29,30)26-22/h4-7,10-11,13,15-16,18H,1-3,8-9,12,14H2,(H,25,28) |
| InChIK | QCJBUHKLDDSWKB-UHFFFAOYSA-N |
| TotalMolweight | 439.539 |
| Molweight | 439.539 |
| MonoisotopicMass | 439.16781 |
| CLogP | 2.9694 |
| CLogS | -4.038 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 329.42 |
| Relative PSA | 0.27509 |
| PolarSurfaceArea | 112.47 |
| Druglikeness | 1.8848 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde |
| Shape Index | 0.48387 |
| Fragments | 1 |
| Non HAtoms | 31 |
| 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 |
| Aromatic Nitrogens | 1 |
| BasicNitrogens | 1 |
| StereoCon |
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1 - N-cyclohexyl-3-[(1,1-dioxo-1,2-benzothiazol-3-yl)-[(Z)-pyridin-3-ylmethylideneamino]amino]propanamide | 2 - N-cyclohexyl-3-[(1,1-dioxo-1,2-benzothiazol-3-yl)-[(Z)-pyridin-3-ylmethylideneamino]amino]propanamide
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