(E)-3-[3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]-N-(1,3-thiazol-2-yl)prop-2-enamide
Formula:C21H17N3O3S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:high
(E)-3-[3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]-N-(1,3-thiazol-2-yl)prop-2-enamide is a drug-like molecule.
| MolName | (E)-3-[3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]-N-(1,3-thiazol-2-yl)prop-2-enamide |
| MolecularFormula | C21H17N3O3S |
| Smiles | O=C(/C=C/c1cc(N(C(C2C3C4C=CC2C4)=O)C3=O)ccc1)Nc1nccs1 |
| InChI | InChI=1S/C21H17N3O3S/c25-16(23-21-22-8-9-28-21)7-4-12-2-1-3-15(10-12)24-19(26)17-13-5-6-14(11-13)18(17)20(24)27/h1-10,13-14,17-18H,11H2,(H,22,23,25) |
| InChIK | KDZGWLFNJOPALK-UHFFFAOYSA-N |
| TotalMolweight | 391.45 |
| Molweight | 391.45 |
| MonoisotopicMass | 391.099062 |
| CLogP | 2.6776 |
| CLogS | -4.771 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 278.99 |
| Relative PSA | 0.30632 |
| PolarSurfaceArea | 107.61 |
| Druglikeness | 2.715 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | low |
| Nasty Functions | limit! thiazol-2-ylamine |
| Shape Index | 0.53571 |
| Fragments | 1 |
| Non HAtoms | 28 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| StereoCenters | 4 |
| Rotatable Bond | 4 |
| Rings Closures | 5 |
| Small Rings | 6 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 11 |
| Sp3Atoms | 5 |
| Symmetricatoms | 5 |
| Amides | 2 |
| Aromatic Nitrogens | 1 |
| StereoCon | unknown chirality |
Click to Load Molecule:
1 - (E)-3-[3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]-N-(1,3-thiazol-2-yl)prop-2-enamide | 2 - (E)-3-[3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]-N-(1,3-thiazol-2-yl)prop-2-enamide
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