N-[2-(4-benzylpiperidin-1-yl)ethyl]-4-[(E)-(3-oxo-4H-1,4-benzothiazin-2-ylidene)methyl]benzamide
Formula:C30H31N3O2S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
N-[2-(4-benzylpiperidin-1-yl)ethyl]-4-[(E)-(3-oxo-4H-1,4-benzothiazin-2-ylidene)methyl]benzamide is a drug-like molecule.
| MolName | N-[2-(4-benzylpiperidin-1-yl)ethyl]-4-[(E)-(3-oxo-4H-1,4-benzothiazin-2-ylidene)methyl]benzamide |
| MolecularFormula | C30H31N3O2S |
| Smiles | O=C(c1ccc(/C=C2/Sc(cccc3)c3NC2=O)cc1)NCCN1CCC(Cc2ccccc2)CC1 |
| InChI | InChI=1S/C30H31N3O2S/c34-29(31-16-19-33-17-14-24(15-18-33)20-22-6-2-1-3-7-22)25-12-10-23(11-13-25)21-28-30(35)32-26-8-4-5-9-27(26)36-28/h1-13,21,24H,14-20H2,(H,31,34)(H,32,35) |
| InChIK | DAQCEEAYJFEHFT-UHFFFAOYSA-N |
| TotalMolweight | 497.661 |
| Molweight | 497.661 |
| MonoisotopicMass | 497.213697 |
| CLogP | 4.2398 |
| CLogS | -6.093 |
| H Acceptors | 5 |
| H Donors | 2 |
| TotalSurfaceArea | 385.52 |
| Relative PSA | 0.18168 |
| PolarSurfaceArea | 86.74 |
| Druglikeness | 8.1835 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.66667 |
| Fragments | 1 |
| Non HAtoms | 36 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 7 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 10 |
| Symmetricatoms | 6 |
| Amides | 2 |
| Amines | 1 |
| AlkylAmines | 1 |
| BasicNitrogens | 1 |
| StereoCon |
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1 - N-[2-(4-benzylpiperidin-1-yl)ethyl]-4-[(E)-(3-oxo-4H-1,4-benzothiazin-2-ylidene)methyl]benzamide | 2 - N-[2-(4-benzylpiperidin-1-yl)ethyl]-4-[(E)-(3-oxo-4H-1,4-benzothiazin-2-ylidene)methyl]benzamide
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