(E)-N-(5-benzyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-5-ium-2-yl)-2-cyano-3-thiophen-2-ylprop-2-enamide
Formula:C21H19N4OS2
Mutagenic:none
Tumorigenic:none
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-thiophen-2-ylprop-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-thiophen-2-ylprop-2-enamide |
| MolecularFormula | C21H19N4OS2 |
| Smiles | N#C/C(/C(Nc1nc(CC[NH+](Cc2ccccc2)C2)c2s1)=O)=C\c1cccs1 |
| InChI | InChI=1S/C21H18N4OS2/c22-12-16(11-17-7-4-10-27-17)20(26)24-21-23-18-8-9-25(14-19(18)28-21)13-15-5-2-1-3-6-15/h1-7,10-11H,8-9,13-14H2,(H,23,24,26)/p+1 |
| InChIK | AEUFDOBOKREZGF-UHFFFAOYSA-O |
| TotalMolweight | 407.541 |
| Molweight | 407.541 |
| MonoisotopicMass | 407.100026 |
| CLogP | 1.6435 |
| CLogS | -4.833 |
| H Acceptors | 5 |
| H Donors | 2 |
| TotalSurfaceArea | 324.93 |
| Relative PSA | 0.33035 |
| PolarSurfaceArea | 126.7 |
| Druglikeness | 0.049815 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | twice activated DB; limit! thiazol-2-ylamine |
| Shape Index | 0.60714 |
| Fragments | 1 |
| Non HAtoms | 28 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| StereoCenters | 1 |
| Rotatable Bond | 5 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 16 |
| 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-thiophen-2-ylprop-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-thiophen-2-ylprop-2-enamide
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