Structure details of probe BAY-386 and control BAY-448
| BAY-386 | BAY-448 | |
|---|---|---|
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| IUPAC name | [(3S,5S)-3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-5-[4-(trifluoromethoxy)phenyl]-1-piperidyl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone | (1,1-dioxo-1,3-thiazolidin-3-yl)-[(3S,5S)-3-(3-methyl-1,2,4-oxadiazol-5-yl)-5-[4-(trifluoromethyl)phenyl]-1-piperidyl]methanone |
| Molecular weight | 514.15 g/mol | 458.12 g/mol |
| SMILES | C1CC1c1nc([C@H]2C[C@H](CN(C2)C(N2CCS(CC2)(=O)=O)=O)c2ccc(cc2)OC(F)(F)F)on1 | Cc1nc([C@H]2C[C@H](CN(C2)C(N2CCS(C2)(=O)=O)=O)c2ccc(cc2)C(F)(F)F)on1 |
| InChi | InChI=1S/C22H25F3N4O5S/c23-22(24,25)33-18-5-3-14(4-6-18)16-11-17(20-26-19(27-34-20)15-1-2-15)13-29(12-16)21(30)28-7-9-35(31,32)10-8-28/h3-6,15-17H,1-2,7-13H2/t16-,17+/m1/s1 | InChI=1S/C19H21F3N4O4S/c1-12-23-17(30-24-12)15-8-14(13-2-4-16(5-3-13)19(20,21)22)9-26(10-15)18(27)25-6-7-31(28,29)11-25/h2-5,14-15H,6-11H2,1H3/t14-,15+/m1/s1 |
| InChi key | RNQODBQYMXYMCT-SJORKVTESA-N | BCJOKAFRZRDMFV-CABCVRRESA-N |
| Molecular formular | C22H25F3N4O5S | C19H21F3N4O4S |
| Number of chiral centres | 2 | 2 |
| Number of rotational bonds | 7 | 5 |
| Number of hydrogen bond acceptors | 10 | 9 |
| Number of hydrogen bond donors | 0 | 0 |