(3S)-4,4,4-trichloro-3-methyl-N-[(1R,3S)-4,4,4-trichloro-3-methyl-1-(1,3-thiazol-2-yl)butyl]butanamide
PubChem CID: 162869737
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| Topological Polar Surface Area | 70.2 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 401.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (3S)-4,4,4-trichloro-3-methyl-N-[(1R,3S)-4,4,4-trichloro-3-methyl-1-(1,3-thiazol-2-yl)butyl]butanamide |
| Prediction Hob | 1.0 |
| Xlogp | 5.7 |
| Molecular Formula | C13H16Cl6N2OS |
| Prediction Swissadme | 0.0 |
| Inchi Key | LPYBRIPPTDYUEU-XHNCKOQMSA-N |
| Fcsp3 | 0.6923076923076923 |
| Logs | -4.764 |
| Rotatable Bond Count | 6.0 |
| Logd | 3.321 |
| Compound Name | (3S)-4,4,4-trichloro-3-methyl-N-[(1R,3S)-4,4,4-trichloro-3-methyl-1-(1,3-thiazol-2-yl)butyl]butanamide |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 459.909 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 457.911 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 461.1 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.268997365217391 |
| Inchi | InChI=1S/C13H16Cl6N2OS/c1-7(12(14,15)16)5-9(11-20-3-4-23-11)21-10(22)6-8(2)13(17,18)19/h3-4,7-9H,5-6H2,1-2H3,(H,21,22)/t7-,8-,9+/m0/s1 |
| Smiles | C[C@@H](C[C@H](C1=NC=CS1)NC(=O)C[C@H](C)C(Cl)(Cl)Cl)C(Cl)(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