4-[[3-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]phenyl]methyl]-1,4-benzothiazin-3-one
Formula:C29H29N3O2S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
4-[[3-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]phenyl]methyl]-1,4-benzothiazin-3-one is a drug-like molecule.
| MolName | 4-[[3-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]phenyl]methyl]-1,4-benzothiazin-3-one |
| MolecularFormula | C29H29N3O2S |
| Smiles | O=C(c1cccc(CN2c(cccc3)c3SCC2=O)c1)N1CCN(C/C=C/c2ccccc2)CC1 |
| InChI | InChI=1S/C29H29N3O2S/c33-28-22-35-27-14-5-4-13-26(27)32(28)21-24-10-6-12-25(20-24)29(34)31-18-16-30(17-19-31)15-7-11-23-8-2-1-3-9-23/h1-14,20H,15-19,21-22H2 |
| InChIK | QQSIFHBZMJYGPW-UHFFFAOYSA-N |
| TotalMolweight | 483.634 |
| Molweight | 483.634 |
| MonoisotopicMass | 483.198047 |
| CLogP | 3.883 |
| CLogS | -4.935 |
| H Acceptors | 5 |
| TotalSurfaceArea | 372.49 |
| Relative PSA | 0.14556 |
| PolarSurfaceArea | 69.16 |
| Druglikeness | 8.3266 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.6 |
| Fragments | 1 |
| Non HAtoms | 35 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 6 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 9 |
| Symmetricatoms | 4 |
| Amides | 2 |
| Amines | 1 |
| AlkylAmines | 1 |
| BasicNitrogens | 1 |
| StereoCon |
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1 - 4-[[3-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]phenyl]methyl]-1,4-benzothiazin-3-one | 2 - 4-[[3-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]phenyl]methyl]-1,4-benzothiazin-3-one
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