(3S)-N-[(Z)-(2-piperidin-1-yl-4-thiophen-2-yl-1,3-thiazol-5-yl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
Formula:C22H22N4O3S2
Mutagenic:high
Tumorigenic:none
Reproductive Effective:none
(3S)-N-[(Z)-(2-piperidin-1-yl-4-thiophen-2-yl-1,3-thiazol-5-yl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is not a drug-like molecule.
| MolName | (3S)-N-[(Z)-(2-piperidin-1-yl-4-thiophen-2-yl-1,3-thiazol-5-yl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide |
| MolecularFormula | C22H22N4O3S2 |
| Smiles | O=C([C@H]1Oc(cccc2)c2OC1)N/N=C\c1c(-c2cccs2)nc(N2CCCCC2)s1 |
| InChI | InChI=1S/C22H22N4O3S2/c27-21(17-14-28-15-7-2-3-8-16(15)29-17)25-23-13-19-20(18-9-6-12-30-18)24-22(31-19)26-10-4-1-5-11-26/h2-3,6-9,12-13,17H,1,4-5,10-11,14H2,(H,25,27)/t17-/m0/s1 |
| InChIK | RNZUBFLHCQVSNR-KRWDZBQOSA-N |
| TotalMolweight | 454.574 |
| Molweight | 454.574 |
| MonoisotopicMass | 454.113331 |
| CLogP | 5.0579 |
| CLogS | -6.277 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 335.75 |
| Relative PSA | 0.33135 |
| PolarSurfaceArea | 132.53 |
| Druglikeness | 6.4906 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.54839 |
| Fragments | 1 |
| Non HAtoms | 31 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| StereoCenters | 1 |
| Rotatable Bond | 5 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 16 |
| Sp3Atoms | 9 |
| Symmetricatoms | 2 |
| Aromatic Nitrogens | 1 |
| StereoCon | this enantiomer |
Click to Load Molecule:
1 - (3S)-N-[(Z)-(2-piperidin-1-yl-4-thiophen-2-yl-1,3-thiazol-5-yl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide | 2 - (3S)-N-[(Z)-(2-piperidin-1-yl-4-thiophen-2-yl-1,3-thiazol-5-yl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
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