(E)-3-(1,3-benzodioxol-5-yl)-N-[4-(2-pyridin-3-ylpiperidin-1-yl)sulfonylphenyl]prop-2-enamide
Formula:C26H25N3O5S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:high
(E)-3-(1,3-benzodioxol-5-yl)-N-[4-(2-pyridin-3-ylpiperidin-1-yl)sulfonylphenyl]prop-2-enamide is a drug-like molecule.
| MolName | (E)-3-(1,3-benzodioxol-5-yl)-N-[4-(2-pyridin-3-ylpiperidin-1-yl)sulfonylphenyl]prop-2-enamide |
| MolecularFormula | C26H25N3O5S |
| Smiles | O=C(/C=C/c(cc1)cc2c1OCO2)Nc(cc1)ccc1S(N(CCCC1)C1c1cnccc1)(=O)=O |
| InChI | InChI=1S/C26H25N3O5S/c30-26(13-7-19-6-12-24-25(16-19)34-18-33-24)28-21-8-10-22(11-9-21)35(31,32)29-15-2-1-5-23(29)20-4-3-14-27-17-20/h3-4,6-14,16-17,23H,1-2,5,15,18H2,(H,28,30)/t23-/m0/s1 |
| InChIK | RXFCBYHKWTWRPB-QHCPKHFHSA-N |
| TotalMolweight | 491.567 |
| Molweight | 491.567 |
| MonoisotopicMass | 491.151492 |
| CLogP | 3.9698 |
| CLogS | -4.603 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 360.43 |
| Relative PSA | 0.24304 |
| PolarSurfaceArea | 106.21 |
| Druglikeness | 2.4329 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.57143 |
| Fragments | 1 |
| Non HAtoms | 35 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| StereoCenters | 1 |
| Rotatable Bond | 5 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 9 |
| Symmetricatoms | 3 |
| Amides | 2 |
| Aromatic Nitrogens | 1 |
| StereoCon | racemate |
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1 - (E)-3-(1,3-benzodioxol-5-yl)-N-[4-(2-pyridin-3-ylpiperidin-1-yl)sulfonylphenyl]prop-2-enamide | 2 - (E)-3-(1,3-benzodioxol-5-yl)-N-[4-(2-pyridin-3-ylpiperidin-1-yl)sulfonylphenyl]prop-2-enamide
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