(E)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-2-(1,3-benzothiazol-2-yl)prop-2-enenitrile
Formula:C22H21N4O2S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-2-(1,3-benzothiazol-2-yl)prop-2-enenitrile is a drug-like molecule.
| MolName | (E)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-2-(1,3-benzothiazol-2-yl)prop-2-enenitrile |
| MolecularFormula | C22H21N4O2S |
| Smiles | N#C/C(/c1nc(cccc2)c2s1)=C\N1CC[NH+](Cc(cc2)cc3c2OCO3)CC1 |
| InChI | InChI=1S/C22H20N4O2S/c23-12-17(22-24-18-3-1-2-4-21(18)29-22)14-26-9-7-25(8-10-26)13-16-5-6-19-20(11-16)28-15-27-19/h1-6,11,14H,7-10,13,15H2/p+1 |
| InChIK | BQPBTSDVGARJHD-UHFFFAOYSA-O |
| TotalMolweight | 405.501 |
| Molweight | 405.501 |
| MonoisotopicMass | 405.138521 |
| CLogP | 0.5665 |
| CLogS | -3.573 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 318.94 |
| Relative PSA | 0.26974 |
| PolarSurfaceArea | 91.06 |
| Druglikeness | -1.4734 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.58621 |
| Fragments | 1 |
| Non HAtoms | 29 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 4 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 15 |
| Sp3Atoms | 9 |
| Symmetricatoms | 2 |
| Amines | 1 |
| AlkylAmines | 1 |
| Aromatic Nitrogens | 1 |
| BasicNitrogens | 1 |
| StereoCon |
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1 - (E)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-2-(1,3-benzothiazol-2-yl)prop-2-enenitrile | 2 - (E)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-2-(1,3-benzothiazol-2-yl)prop-2-enenitrile
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