N-cyclohexyl-3-[(1,1-dioxo-1,2-benzothiazol-3-yl)-[(Z)-naphthalen-1-ylmethylideneamino]amino]propanamide
Formula:C27H28N4O3S
Mutagenic:none
Tumorigenic:high
Reproductive Effective:none
N-cyclohexyl-3-[(1,1-dioxo-1,2-benzothiazol-3-yl)-[(Z)-naphthalen-1-ylmethylideneamino]amino]propanamide is not a drug-like molecule.
| MolName | N-cyclohexyl-3-[(1,1-dioxo-1,2-benzothiazol-3-yl)-[(Z)-naphthalen-1-ylmethylideneamino]amino]propanamide |
| MolecularFormula | C27H28N4O3S |
| Smiles | O=C(CCN(C(c1c2cccc1)=NS2(=O)=O)/N=C\c1cccc2ccccc12)NC1CCCCC1 |
| InChI | InChI=1S/C27H28N4O3S/c32-26(29-22-12-2-1-3-13-22)17-18-31(27-24-15-6-7-16-25(24)35(33,34)30-27)28-19-21-11-8-10-20-9-4-5-14-23(20)21/h4-11,14-16,19,22H,1-3,12-13,17-18H2,(H,29,32) |
| InChIK | GBNQZAHBMXBXKA-UHFFFAOYSA-N |
| TotalMolweight | 488.61 |
| Molweight | 488.61 |
| MonoisotopicMass | 488.188211 |
| CLogP | 5.1647 |
| CLogS | -6.439 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 365.26 |
| Relative PSA | 0.21806 |
| PolarSurfaceArea | 99.58 |
| Druglikeness | 1.1971 |
| Mutagenic | none |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde |
| Shape Index | 0.45714 |
| Fragments | 1 |
| Non HAtoms | 35 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 6 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 16 |
| 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)-naphthalen-1-ylmethylideneamino]amino]propanamide | 2 - N-cyclohexyl-3-[(1,1-dioxo-1,2-benzothiazol-3-yl)-[(Z)-naphthalen-1-ylmethylideneamino]amino]propanamide
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