[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] (E)-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoate
Formula:C28H26N4O3S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] (E)-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoate is a drug-like molecule.
| MolName | [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] (E)-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoate |
| MolecularFormula | C28H26N4O3S |
| Smiles | O=C(COC(/C=C/c1cn(-c2ccccc2)nc1-c1cccs1)=O)N(CC1)CCN1c1ccccc1 |
| InChI | InChI=1S/C28H26N4O3S/c33-26(31-17-15-30(16-18-31)23-8-3-1-4-9-23)21-35-27(34)14-13-22-20-32(24-10-5-2-6-11-24)29-28(22)25-12-7-19-36-25/h1-14,19-20H,15-18,21H2 |
| InChIK | GYPPIOKMCXYKOL-UHFFFAOYSA-N |
| TotalMolweight | 498.605 |
| Molweight | 498.605 |
| MonoisotopicMass | 498.172561 |
| CLogP | 3.7681 |
| CLogS | -4.38 |
| H Acceptors | 7 |
| TotalSurfaceArea | 384.34 |
| Relative PSA | 0.21174 |
| PolarSurfaceArea | 95.91 |
| Druglikeness | 7.8956 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.58333 |
| Fragments | 1 |
| Non HAtoms | 36 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 8 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 22 |
| Sp3Atoms | 6 |
| Symmetricatoms | 6 |
| Amides | 1 |
| Amines | 1 |
| Aromatic Amines | 1 |
| Aromatic Nitrogens | 2 |
| StereoCon |
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1 - [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] (E)-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoate | 2 - [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] (E)-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoate
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