(E)-N-[2-[benzyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)-3-(4-nitrophenyl)prop-2-enamide
Formula:C29H32N4O5S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-N-[2-[benzyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)-3-(4-nitrophenyl)prop-2-enamide is not a drug-like molecule.
| MolName | (E)-N-[2-[benzyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)-3-(4-nitrophenyl)prop-2-enamide |
| MolecularFormula | C29H32N4O5S |
| Smiles | [O-][N+](c1ccc(/C=C/C(N(CCN2CCOCC2)CC(N(Cc2cccs2)Cc2ccccc2)=O)=O)cc1)=O |
| InChI | InChI=1S/C29H32N4O5S/c34-28(13-10-24-8-11-26(12-9-24)33(36)37)31(15-14-30-16-18-38-19-17-30)23-29(35)32(22-27-7-4-20-39-27)21-25-5-2-1-3-6-25/h1-13,20H,14-19,21-23H2 |
| InChIK | LCJIATAPGKTUIF-UHFFFAOYSA-N |
| TotalMolweight | 548.662 |
| Molweight | 548.662 |
| MonoisotopicMass | 548.209341 |
| CLogP | 1.5678 |
| CLogS | -3.64 |
| H Acceptors | 9 |
| TotalSurfaceArea | 425.63 |
| Relative PSA | 0.2291 |
| PolarSurfaceArea | 127.15 |
| Druglikeness | -1.0613 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.46154 |
| Fragments | 1 |
| Non HAtoms | 39 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| Rotatable Bond | 12 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 12 |
| Symmetricatoms | 6 |
| Amides | 2 |
| Amines | 1 |
| AlkylAmines | 1 |
| BasicNitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - (E)-N-[2-[benzyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)-3-(4-nitrophenyl)prop-2-enamide | 2 - (E)-N-[2-[benzyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)-3-(4-nitrophenyl)prop-2-enamide
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