(5E)-3-[2-(azepan-1-yl)-2-oxoethyl]-5-[(5-morpholin-4-ylfuran-2-yl)methylidene]-1,3-thiazolidine-2,4-dione
Formula:C20H25N3O5S
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
(5E)-3-[2-(azepan-1-yl)-2-oxoethyl]-5-[(5-morpholin-4-ylfuran-2-yl)methylidene]-1,3-thiazolidine-2,4-dione is a drug-like molecule.
| MolName | (5E)-3-[2-(azepan-1-yl)-2-oxoethyl]-5-[(5-morpholin-4-ylfuran-2-yl)methylidene]-1,3-thiazolidine-2,4-dione |
| MolecularFormula | C20H25N3O5S |
| Smiles | O=C(CN(C(/C(/S1)=C\c2ccc(N3CCOCC3)o2)=O)C1=O)N1CCCCCC1 |
| InChI | InChI=1S/C20H25N3O5S/c24-17(21-7-3-1-2-4-8-21)14-23-19(25)16(29-20(23)26)13-15-5-6-18(28-15)22-9-11-27-12-10-22/h5-6,13H,1-4,7-12,14H2 |
| InChIK | NGQIJGBZGFJKOM-UHFFFAOYSA-N |
| TotalMolweight | 419.501 |
| Molweight | 419.501 |
| MonoisotopicMass | 419.151492 |
| CLogP | 1.7766 |
| CLogS | -3.728 |
| H Acceptors | 8 |
| TotalSurfaceArea | 310.16 |
| Relative PSA | 0.29459 |
| PolarSurfaceArea | 108.6 |
| Druglikeness | 0.6626 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | limit! methylene-thiazolidine-2,4-dione |
| Shape Index | 0.58621 |
| Fragments | 1 |
| Non HAtoms | 29 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 4 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 5 |
| Sp3Atoms | 13 |
| Symmetricatoms | 5 |
| Amides | 2 |
| StereoCon |
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1 - (5E)-3-[2-(azepan-1-yl)-2-oxoethyl]-5-[(5-morpholin-4-ylfuran-2-yl)methylidene]-1,3-thiazolidine-2,4-dione | 2 - (5E)-3-[2-(azepan-1-yl)-2-oxoethyl]-5-[(5-morpholin-4-ylfuran-2-yl)methylidene]-1,3-thiazolidine-2,4-dione
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