3-[(Z)-(5-nitro-2-piperidin-1-ylphenyl)methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
Formula:C22H23N5O3S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
3-[(Z)-(5-nitro-2-piperidin-1-ylphenyl)methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is a drug-like molecule.
| MolName | 3-[(Z)-(5-nitro-2-piperidin-1-ylphenyl)methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one |
| MolecularFormula | C22H23N5O3S |
| Smiles | [O-][N+](c(cc1)cc(/C=N\N(C=Nc2c3c(CCCC4)c4s2)C3=O)c1N1CCCCC1)=O |
| InChI | InChI=1S/C22H23N5O3S/c28-22-20-17-6-2-3-7-19(17)31-21(20)23-14-26(22)24-13-15-12-16(27(29)30)8-9-18(15)25-10-4-1-5-11-25/h8-9,12-14H,1-7,10-11H2 |
| InChIK | ZWTXEDKRJOUIPU-UHFFFAOYSA-N |
| TotalMolweight | 437.523 |
| Molweight | 437.523 |
| MonoisotopicMass | 437.15216 |
| CLogP | 3.5964 |
| CLogS | -6.503 |
| H Acceptors | 8 |
| TotalSurfaceArea | 323.84 |
| Relative PSA | 0.29008 |
| PolarSurfaceArea | 122.33 |
| Druglikeness | -1.3574 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde |
| Shape Index | 0.48387 |
| Fragments | 1 |
| Non HAtoms | 31 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 4 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 11 |
| Sp3Atoms | 11 |
| Symmetricatoms | 2 |
| Amines | 1 |
| Aromatic Amines | 1 |
| AcidicOxygens | 1 |
| StereoCon |
Click to Load Molecule:
1 - 3-[(Z)-(5-nitro-2-piperidin-1-ylphenyl)methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one | 2 - 3-[(Z)-(5-nitro-2-piperidin-1-ylphenyl)methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
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