IJ9
Summary
Name: | (3~{R},5~{R})-5-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-3-[2-[[methyl(prop-2-ynyl)amino]methyl]-1,3-thiazol-4-yl]pyrrolidin-3-ol |
Formula: | C20 H20 Br N5 O2 S |
Formal charge: | 0 |
Formula weight: | 474.374 Da |
Component type: | non-polymer |
Chemical Identifiers
Program | Version | Name |
OpenEye OEToolkits | 2.0.7 | (3~{R},5~{R})-5-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-3-[2-[[methyl(prop-2-ynyl)amino]methyl]-1,3-thiazol-4-yl]pyrrolidin-3-ol |
Chemical Descriptors
Type | Program | Version | Descriptor |
InChI | InChI | 1.06 | InChI=1S/C20H20BrN5O2S/c1-3-8-26(2)10-17-23-16(11-29-17)20(27)9-15(22-12-20)19-24-18(25-28-19)13-4-6-14(21)7-5-13/h1,4-7,11,15,22,27H,8-10,12H2,2H3/t15-,20-/m1/s1 |
InChIKey | InChI | 1.06 | JXDHMKNOEOYBOX-FOIQADDNSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | CN(CC#C)Cc1scc(n1)[C@]2(O)CN[C@H](C2)c3onc(n3)c4ccc(Br)cc4 |
SMILES | CACTVS | 3.385 | CN(CC#C)Cc1scc(n1)[C]2(O)CN[CH](C2)c3onc(n3)c4ccc(Br)cc4 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CN(CC#C)Cc1nc(cs1)[C@]2(C[C@@H](NC2)c3nc(no3)c4ccc(cc4)Br)O |
SMILES | OpenEye OEToolkits | 2.0.7 | CN(CC#C)Cc1nc(cs1)C2(CC(NC2)c3nc(no3)c4ccc(cc4)Br)O |