(E)-N-(5-benzyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-5-ium-2-yl)-2-cyano-3-(2,4-dichlorophenyl)prop-2-enamide
Formula:C23H19N4OCl2S
Mutagenic:none
Tumorigenic:high
Reproductive Effective:none
(E)-N-(5-benzyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-5-ium-2-yl)-2-cyano-3-(2,4-dichlorophenyl)prop-2-enamide is a drug-like molecule.
| MolName | (E)-N-(5-benzyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-5-ium-2-yl)-2-cyano-3-(2,4-dichlorophenyl)prop-2-enamide |
| MolecularFormula | C23H19N4OCl2S |
| Smiles | N#C/C(/C(Nc1nc(CC[NH+](Cc2ccccc2)C2)c2s1)=O)=C\c(ccc(Cl)c1)c1Cl |
| InChI | InChI=1S/C23H18Cl2N4OS/c24-18-7-6-16(19(25)11-18)10-17(12-26)22(30)28-23-27-20-8-9-29(14-21(20)31-23)13-15-4-2-1-3-5-15/h1-7,10-11H,8-9,13-14H2,(H,27,28,30)/p+1 |
| InChIK | RDAXGIRAUQZYHU-UHFFFAOYSA-O |
| TotalMolweight | 470.403 |
| Molweight | 470.403 |
| MonoisotopicMass | 469.06566 |
| CLogP | 2.9889 |
| CLogS | -6.295 |
| H Acceptors | 5 |
| H Donors | 2 |
| TotalSurfaceArea | 359.83 |
| Relative PSA | 0.24173 |
| PolarSurfaceArea | 98.46 |
| Druglikeness | -0.42 |
| Mutagenic | none |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | high |
| Nasty Functions | twice activated DB; limit! thiazol-2-ylamine |
| Shape Index | 0.6129 |
| Fragments | 1 |
| Non HAtoms | 31 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| StereoCenters | 1 |
| Rotatable Bond | 5 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 5 |
| Symmetricatoms | 2 |
| Amides | 1 |
| Amines | 1 |
| AlkylAmines | 1 |
| Aromatic Nitrogens | 1 |
| BasicNitrogens | 1 |
| StereoCon | racemate |
Click to Load Molecule:
1 - (E)-N-(5-benzyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-5-ium-2-yl)-2-cyano-3-(2,4-dichlorophenyl)prop-2-enamide | 2 - (E)-N-(5-benzyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-5-ium-2-yl)-2-cyano-3-(2,4-dichlorophenyl)prop-2-enamide
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