N-(1-benzylpiperidin-4-yl)-4-[(E)-[4-[(2-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzamide
Formula:C35H32N3O2FS
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
N-(1-benzylpiperidin-4-yl)-4-[(E)-[4-[(2-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzamide is not a drug-like molecule.
| MolName | N-(1-benzylpiperidin-4-yl)-4-[(E)-[4-[(2-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzamide |
| MolecularFormula | C35H32N3O2FS |
| Smiles | O=C(c1ccc(/C=C2/Sc(cccc3)c3N(Cc(cccc3)c3F)C2=O)cc1)NC1CCN(Cc2ccccc2)CC1 |
| InChI | InChI=1S/C35H32FN3O2S/c36-30-11-5-4-10-28(30)24-39-31-12-6-7-13-32(31)42-33(35(39)41)22-25-14-16-27(17-15-25)34(40)37-29-18-20-38(21-19-29)23-26-8-2-1-3-9-26/h1-17,22,29H,18-21,23-24H2,(H,37,40) |
| InChIK | GBRPCHCOSOSQEP-UHFFFAOYSA-N |
| TotalMolweight | 577.722 |
| Molweight | 577.722 |
| MonoisotopicMass | 577.219925 |
| CLogP | 5.4922 |
| CLogS | -7.542 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 436.71 |
| Relative PSA | 0.14227 |
| PolarSurfaceArea | 77.95 |
| Druglikeness | 8.1606 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.57143 |
| Fragments | 1 |
| Non HAtoms | 42 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 7 |
| Rings Closures | 6 |
| Small Rings | 6 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 24 |
| Sp3Atoms | 9 |
| Symmetricatoms | 6 |
| Amides | 2 |
| Amines | 1 |
| AlkylAmines | 1 |
| BasicNitrogens | 1 |
| StereoCon |
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1 - N-(1-benzylpiperidin-4-yl)-4-[(E)-[4-[(2-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzamide | 2 - N-(1-benzylpiperidin-4-yl)-4-[(E)-[4-[(2-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzamide
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