(6Z)-6-[(3-chloro-4-phenylmethoxyphenyl)methylidene]-5-imino-2-(2-oxo-2-piperidin-1-ylethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
Formula:C26H24N5O3ClS
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(6Z)-6-[(3-chloro-4-phenylmethoxyphenyl)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-[(3-chloro-4-phenylmethoxyphenyl)methylidene]-5-imino-2-(2-oxo-2-piperidin-1-ylethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one |
| MolecularFormula | C26H24N5O3ClS |
| Smiles | N=C(/C1=C/c(cc2)cc(Cl)c2OCc2ccccc2)N2N=C(CC(N3CCCCC3)=O)SC2=NC1=O |
| InChI | InChI=1S/C26H24ClN5O3S/c27-20-14-18(9-10-21(20)35-16-17-7-3-1-4-8-17)13-19-24(28)32-26(29-25(19)34)36-22(30-32)15-23(33)31-11-5-2-6-12-31/h1,3-4,7-10,13-14,28H,2,5-6,11-12,15-16H2 |
| InChIK | RBNQNTNHUMIKPA-UHFFFAOYSA-N |
| TotalMolweight | 522.028 |
| Molweight | 522.028 |
| MonoisotopicMass | 521.128837 |
| CLogP | 3.0456 |
| CLogS | -4.244 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 378.81 |
| Relative PSA | 0.26211 |
| PolarSurfaceArea | 123.72 |
| Druglikeness | 5.1941 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | twice activated DB |
| Shape Index | 0.61111 |
| Fragments | 1 |
| Non HAtoms | 36 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| Rotatable Bond | 6 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 9 |
| Symmetricatoms | 4 |
| Amides | 1 |
| BasicNitrogens | 1 |
| StereoCon |
Click to Load Molecule:
1 - (6Z)-6-[(3-chloro-4-phenylmethoxyphenyl)methylidene]-5-imino-2-(2-oxo-2-piperidin-1-ylethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one | 2 - (6Z)-6-[(3-chloro-4-phenylmethoxyphenyl)methylidene]-5-imino-2-(2-oxo-2-piperidin-1-ylethyl)-[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