N-[3-(4-methylpiperazin-1-yl)-1-(4-methylsulfanylphenyl)-3-oxoprop-1-en-2-yl]benzamide
PubChem CID: 1038238
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| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 78.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC(CC(CC1CCCCC1)C(C)C1CCCCC1)C1CCCCC1 |
| Deep Smiles | CScccccc6))C=CC=O)NCCNCC6))C))))))NC=O)cccccc6 |
| Heavy Atom Count | 28.0 |
| Classyfire Class | Benzene and substituted derivatives |
| Scaffold Graph Node Level | OC(NC(CC1CCCCC1)C(O)N1CCNCC1)C1CCCCC1 |
| Classyfire Subclass | Benzoic acids and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 558.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | N-[3-(4-methylpiperazin-1-yl)-1-(4-methylsulfanylphenyl)-3-oxoprop-1-en-2-yl]benzamide |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 3.2 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C22H25N3O2S |
| Scaffold Graph Node Bond Level | O=C(NC(=Cc1ccccc1)C(=O)N1CCNCC1)c1ccccc1 |
| Inchi Key | ILGFAGCIZCYDBW-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 5.0 |
| Synonyms | alstonerine |
| Esol Class | Moderately soluble |
| Functional Groups | CN(C)C, cC=C(NC(c)=O)C(=O)N(C)C, cSC |
| Compound Name | N-[3-(4-methylpiperazin-1-yl)-1-(4-methylsulfanylphenyl)-3-oxoprop-1-en-2-yl]benzamide |
| Exact Mass | 395.167 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 395.167 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 395.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C22H25N3O2S/c1-24-12-14-25(15-13-24)22(27)20(16-17-8-10-19(28-2)11-9-17)23-21(26)18-6-4-3-5-7-18/h3-11,16H,12-15H2,1-2H3,(H,23,26) |
| Smiles | CN1CCN(CC1)C(=O)C(=CC2=CC=C(C=C2)SC)NC(=O)C3=CC=CC=C3 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
- 1. Outgoing r'ship
FOUND_INto/from Alstonia Macrophylla (Plant) Rel Props:Reference:ISBN:9788185042145