(6Z)-5-imino-2-(2-oxo-2-piperidin-1-ylethyl)-6-[(4-phenylmethoxyphenyl)methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
Formula:C26H25N5O3S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(6Z)-5-imino-2-(2-oxo-2-piperidin-1-ylethyl)-6-[(4-phenylmethoxyphenyl)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-[(4-phenylmethoxyphenyl)methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one |
| MolecularFormula | C26H25N5O3S |
| Smiles | N=C(/C1=C/c(cc2)ccc2OCc2ccccc2)N2N=C(CC(N3CCCCC3)=O)SC2=NC1=O |
| InChI | InChI=1S/C26H25N5O3S/c27-24-21(15-18-9-11-20(12-10-18)34-17-19-7-3-1-4-8-19)25(33)28-26-31(24)29-22(35-26)16-23(32)30-13-5-2-6-14-30/h1,3-4,7-12,15,27H,2,5-6,13-14,16-17H2 |
| InChIK | AOIWBSXIBDXSNW-UHFFFAOYSA-N |
| TotalMolweight | 487.583 |
| Molweight | 487.583 |
| MonoisotopicMass | 487.16781 |
| CLogP | 2.4396 |
| CLogS | -3.508 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 363.39 |
| Relative PSA | 0.27323 |
| PolarSurfaceArea | 123.72 |
| Druglikeness | 5.1544 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | twice activated DB |
| Shape Index | 0.62857 |
| Fragments | 1 |
| Non HAtoms | 35 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 6 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 9 |
| Symmetricatoms | 6 |
| Amides | 1 |
| BasicNitrogens | 1 |
| StereoCon |
Click to Load Molecule:
1 - (6Z)-5-imino-2-(2-oxo-2-piperidin-1-ylethyl)-6-[(4-phenylmethoxyphenyl)methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one | 2 - (6Z)-5-imino-2-(2-oxo-2-piperidin-1-ylethyl)-6-[(4-phenylmethoxyphenyl)methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off