52062154 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 17 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 5 5 5 6 6 6 7 7 8 9 9 9 10 10 10 11 11 12 12 13 13 13 15 15 15 17 17 17 18 18 18 19 19 19 20 21 21 22 22 23 23 24 24 25 25 26 14 15 16 20 14 9 10 13 11 12 14 8 16 20 11 27 28 12 29 30 31 32 33 34 16 35 36 17 18 19 37 38 39 40 41 42 43 44 45 21 22 23 24 46 25 47 26 48 26 49 1 1 1 1 1 2 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 7.4417 3 4.8366 4.732 3.866 3.866 5.6456 6.3147 4.732 3 4.732 3 3.866 3.866 3 4.732 3 2 4 5.8147 6.2215 7.216 5.6337 7.6227 6.0404 7.0349 5.3426 4.9441 2.788 2.3894 4.9441 5.3426 2.3894 2.788 3.654 3.2554 2.38 3 3.62 2 1.38 2 4 4.62 4 7.5804 5.0171 8.2393 5.676 5.9283 -3.9283 2.0662 -3.9283 -0.4283 -2.4283 0.665 1.4081 -0.9283 -0.9283 -1.9283 -1.9283 0.5717 -3.4283 -4.9283 1.0717 -5.9283 -4.9283 -4.9283 2.2741 3.1877 3.2922 3.9967 4.2058 4.9102 5.0148 -1.036 -0.3457 -0.3457 -1.036 -2.5109 -1.8206 -1.8206 -2.5109 1.1543 0.464 -5.9283 -6.5483 -5.9283 -4.3083 -4.9283 -5.5483 -5.5483 -4.9283 -4.3083 2.7906 3.9319 4.2706 5.4118 8 8 8 8 8 8 8 8 8 8 8 3 3 7 7 8 21 21 22 23 24 25 16 20 8 16 20 22 23 24 25 26 26 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 472 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BB0000400000000000000000000000001600000003C400000000000000001C000001E02080000000C46C19A24320883000440AA02217218009200002C05001A8821B80ED80A66B281B7399B310064CE0198A98798C8208E04000000000000000800000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 tert-butyl 4-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]piperazine-1-carboxylate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-1-piperazinecarboxylic acid tert-butyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>tert</I>-butyl 4-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]piperazine-1-carboxylate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 tert-butyl 4-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]piperazine-1-carboxylate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 tert-butyl 4-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]piperazine-1-carboxylate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]piperazine-1-carboxylic acid tert-butyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C18H23ClN4O3/c1-18(2,3)26-17(24)23-10-8-22(9-11-23)12-15-20-21-16(25-15)13-4-6-14(19)7-5-13/h4-7H,8-12H2,1-3H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 XBUMNKMPPXWICG-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 378.1458683 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C18H23ClN4O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 378.9 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)(C)OC(=O)N1CCN(CC1)CC2=NN=C(O2)C3=CC=C(C=C3)Cl SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)(C)OC(=O)N1CCN(CC1)CC2=NN=C(O2)C3=CC=C(C=C3)Cl Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 71.7 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 378.1458683 26 0 0 0 0 0 0 0 1 -1