(6Z)-6-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-5-imino-2-(2-oxo-2-piperidin-1-ylethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
Formula:C23H20N5O3ClS
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
(6Z)-6-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-5-imino-2-(2-oxo-2-piperidin-1-ylethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is a drug-like molecule.
| MolName | (6Z)-6-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-5-imino-2-(2-oxo-2-piperidin-1-ylethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one |
| MolecularFormula | C23H20N5O3ClS |
| Smiles | N=C(/C1=C/c2ccc(-c3cccc(Cl)c3)o2)N2N=C(CC(N3CCCCC3)=O)SC2=NC1=O |
| InChI | InChI=1S/C23H20ClN5O3S/c24-15-6-4-5-14(11-15)18-8-7-16(32-18)12-17-21(25)29-23(26-22(17)31)33-19(27-29)13-20(30)28-9-2-1-3-10-28/h4-8,11-12,25H,1-3,9-10,13H2 |
| InChIK | NROGERVTHMITMN-UHFFFAOYSA-N |
| TotalMolweight | 481.963 |
| Molweight | 481.963 |
| MonoisotopicMass | 481.097537 |
| CLogP | 2.6364 |
| CLogS | -4.363 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 344.74 |
| Relative PSA | 0.29994 |
| PolarSurfaceArea | 127.63 |
| Druglikeness | 6.0576 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | twice activated DB |
| Shape Index | 0.57576 |
| Fragments | 1 |
| Non HAtoms | 33 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| Rotatable Bond | 4 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 11 |
| Sp3Atoms | 7 |
| Symmetricatoms | 2 |
| Amides | 1 |
| BasicNitrogens | 1 |
| StereoCon |
Click to Load Molecule:
1 - (6Z)-6-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-5-imino-2-(2-oxo-2-piperidin-1-ylethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one | 2 - (6Z)-6-[[5-(3-chlorophenyl)furan-2-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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