(E)-2-cyano-N-(4-morpholin-4-ylphenyl)-3-(2-piperidin-1-yl-4-thiophen-2-yl-1,3-thiazol-5-yl)prop-2-enamide
Formula:C26H27N5O2S2
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
(E)-2-cyano-N-(4-morpholin-4-ylphenyl)-3-(2-piperidin-1-yl-4-thiophen-2-yl-1,3-thiazol-5-yl)prop-2-enamide is not a drug-like molecule.
| MolName | (E)-2-cyano-N-(4-morpholin-4-ylphenyl)-3-(2-piperidin-1-yl-4-thiophen-2-yl-1,3-thiazol-5-yl)prop-2-enamide |
| MolecularFormula | C26H27N5O2S2 |
| Smiles | N#C/C(/C(Nc(cc1)ccc1N1CCOCC1)=O)=C\c1c(-c2cccs2)nc(N2CCCCC2)s1 |
| InChI | InChI=1S/C26H27N5O2S2/c27-18-19(25(32)28-20-6-8-21(9-7-20)30-12-14-33-15-13-30)17-23-24(22-5-4-16-34-22)29-26(35-23)31-10-2-1-3-11-31/h4-9,16-17H,1-3,10-15H2,(H,28,32) |
| InChIK | FLUOCTLCAQZZKG-UHFFFAOYSA-N |
| TotalMolweight | 505.665 |
| Molweight | 505.665 |
| MonoisotopicMass | 505.160615 |
| CLogP | 4.9715 |
| CLogS | -6.407 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 386.49 |
| Relative PSA | 0.27646 |
| PolarSurfaceArea | 137.97 |
| Druglikeness | -0.72654 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | twice activated DB |
| Shape Index | 0.54286 |
| Fragments | 1 |
| Non HAtoms | 35 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 6 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 16 |
| Sp3Atoms | 10 |
| Symmetricatoms | 6 |
| Amides | 1 |
| Amines | 1 |
| Aromatic Amines | 1 |
| Aromatic Nitrogens | 1 |
| BasicNitrogens | 1 |
| StereoCon |
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1 - (E)-2-cyano-N-(4-morpholin-4-ylphenyl)-3-(2-piperidin-1-yl-4-thiophen-2-yl-1,3-thiazol-5-yl)prop-2-enamide | 2 - (E)-2-cyano-N-(4-morpholin-4-ylphenyl)-3-(2-piperidin-1-yl-4-thiophen-2-yl-1,3-thiazol-5-yl)prop-2-enamide
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