(6Z)-5-imino-2-(2-oxo-2-piperidin-1-ylethyl)-6-[(5-phenylfuran-2-yl)methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
Formula:C23H21N5O3S
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
(6Z)-5-imino-2-(2-oxo-2-piperidin-1-ylethyl)-6-[(5-phenylfuran-2-yl)methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is a drug-like molecule.
| MolName | (6Z)-5-imino-2-(2-oxo-2-piperidin-1-ylethyl)-6-[(5-phenylfuran-2-yl)methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one |
| MolecularFormula | C23H21N5O3S |
| Smiles | N=C(/C1=C/c2ccc(-c3ccccc3)o2)N2N=C(CC(N3CCCCC3)=O)SC2=NC1=O |
| InChI | InChI=1S/C23H21N5O3S/c24-21-17(13-16-9-10-18(31-16)15-7-3-1-4-8-15)22(30)25-23-28(21)26-19(32-23)14-20(29)27-11-5-2-6-12-27/h1,3-4,7-10,13,24H,2,5-6,11-12,14H2 |
| InChIK | CMZDPCIZPQIOKM-UHFFFAOYSA-N |
| TotalMolweight | 447.518 |
| Molweight | 447.518 |
| MonoisotopicMass | 447.13651 |
| CLogP | 2.0304 |
| CLogS | -3.627 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 329.32 |
| Relative PSA | 0.31398 |
| PolarSurfaceArea | 127.63 |
| Druglikeness | 6.0201 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | twice activated DB |
| Shape Index | 0.59375 |
| Fragments | 1 |
| Non HAtoms | 32 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 4 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 11 |
| Sp3Atoms | 7 |
| Symmetricatoms | 4 |
| Amides | 1 |
| BasicNitrogens | 1 |
| StereoCon |
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1 - (6Z)-5-imino-2-(2-oxo-2-piperidin-1-ylethyl)-6-[(5-phenylfuran-2-yl)methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one | 2 - (6Z)-5-imino-2-(2-oxo-2-piperidin-1-ylethyl)-6-[(5-phenylfuran-2-yl)methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
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