(6Z)-6-[(1-benzylindol-3-yl)methylidene]-5-imino-2-(2-oxo-2-piperidin-1-ylethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
Formula:C28H26N6O2S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(6Z)-6-[(1-benzylindol-3-yl)methylidene]-5-imino-2-(2-oxo-2-piperidin-1-ylethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is not a drug-like molecule.
| MolName | (6Z)-6-[(1-benzylindol-3-yl)methylidene]-5-imino-2-(2-oxo-2-piperidin-1-ylethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one |
| MolecularFormula | C28H26N6O2S |
| Smiles | N=C(/C1=C/c2cn(Cc3ccccc3)c3c2cccc3)N2N=C(CC(N3CCCCC3)=O)SC2=NC1=O |
| InChI | InChI=1S/C28H26N6O2S/c29-26-22(15-20-18-33(17-19-9-3-1-4-10-19)23-12-6-5-11-21(20)23)27(36)30-28-34(26)31-24(37-28)16-25(35)32-13-7-2-8-14-32/h1,3-6,9-12,15,18,29H,2,7-8,13-14,16-17H2 |
| InChIK | VHMXRTVIASBQHH-UHFFFAOYSA-N |
| TotalMolweight | 510.62 |
| Molweight | 510.62 |
| MonoisotopicMass | 510.183794 |
| CLogP | 2.6212 |
| CLogS | -3.145 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 377.19 |
| Relative PSA | 0.25494 |
| PolarSurfaceArea | 119.42 |
| Druglikeness | 5.3568 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | twice activated DB |
| Shape Index | 0.54054 |
| Fragments | 1 |
| Non HAtoms | 37 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 5 |
| Rings Closures | 6 |
| Small Rings | 6 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 15 |
| Sp3Atoms | 8 |
| Symmetricatoms | 4 |
| Amides | 1 |
| Aromatic Nitrogens | 1 |
| BasicNitrogens | 1 |
| StereoCon |
Click to Load Molecule:
1 - (6Z)-6-[(1-benzylindol-3-yl)methylidene]-5-imino-2-(2-oxo-2-piperidin-1-ylethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one | 2 - (6Z)-6-[(1-benzylindol-3-yl)methylidene]-5-imino-2-(2-oxo-2-piperidin-1-ylethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
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