(3S)-4,4-dichloro-N-[(1R,3S)-4,4-dichloro-3-methyl-1-(1,3-thiazol-2-yl)butyl]-N,3-dimethylbutanamide
PubChem CID: 162997125
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| Topological Polar Surface Area | 61.4 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 360.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (3S)-4,4-dichloro-N-[(1R,3S)-4,4-dichloro-3-methyl-1-(1,3-thiazol-2-yl)butyl]-N,3-dimethylbutanamide |
| Prediction Hob | 1.0 |
| Xlogp | 4.9 |
| Molecular Formula | C14H20Cl4N2OS |
| Prediction Swissadme | 0.0 |
| Inchi Key | JRFXZSKOZMIYDX-LPEHRKFASA-N |
| Fcsp3 | 0.7142857142857143 |
| Logs | -3.699 |
| Rotatable Bond Count | 8.0 |
| Logd | 3.813 |
| Compound Name | (3S)-4,4-dichloro-N-[(1R,3S)-4,4-dichloro-3-methyl-1-(1,3-thiazol-2-yl)butyl]-N,3-dimethylbutanamide |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 406.002 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 404.005 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 406.2 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.013359018181817 |
| Inchi | InChI=1S/C14H20Cl4N2OS/c1-8(12(15)16)6-10(14-19-4-5-22-14)20(3)11(21)7-9(2)13(17)18/h4-5,8-10,12-13H,6-7H2,1-3H3/t8-,9-,10+/m0/s1 |
| Smiles | C[C@@H](C[C@H](C1=NC=CS1)N(C)C(=O)C[C@H](C)C(Cl)Cl)C(Cl)Cl |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Achillea Leptophylla (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Alibertia Macrophylla (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Dioscorea Futschauensis (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Dorstenia Barnimiana (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Oxybasis Urbica (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Rubia Ustulata (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Sedum Forsterianum (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Uvaria Mocoli (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Verbascum Georgicum (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Viguiera Cordifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 11. Outgoing r'ship
FOUND_INto/from Zieria Chevalieri (Plant) Rel Props:Source_db:cmaup_ingredients