51171978 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 17 8 8 7 7 7 7 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 2 3 3 4 4 4 5 5 5 6 6 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 14 14 14 16 16 16 17 17 17 18 19 19 20 20 21 21 22 22 23 23 24 13 15 18 8 9 12 10 11 13 7 15 18 10 25 26 11 27 28 29 30 31 32 15 33 34 14 16 17 35 36 37 38 39 40 41 19 20 21 22 42 23 43 24 44 24 45 1 2 1 1 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 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 7.3077 4.5981 4.7026 3.732 3.732 5.5116 6.1808 4.5981 2.866 4.5981 2.866 3.732 3.732 2.866 4.5981 2.866 2 5.6808 6.0875 7.082 5.4997 7.4888 5.9064 6.901 5.2087 4.8101 2.654 2.2554 4.8101 5.2087 2.2554 2.654 3.52 3.1215 2.866 2.246 2.866 3.486 2.31 1.4631 1.69 7.4464 4.8831 8.1054 5.542 5.4283 -4.4283 1.5662 -0.9283 -2.9283 0.165 0.9081 -1.4283 -1.4283 -2.4283 -2.4283 0.0717 -3.9283 -4.4283 0.5717 -5.4283 -3.9283 1.7741 2.6877 2.7922 3.4967 3.7058 4.4102 4.5148 -1.536 -0.8457 -0.8457 -1.536 -3.0109 -2.3206 -2.3206 -3.0109 0.6543 -0.036 -3.8083 -5.4283 -6.0483 -5.4283 -3.3914 -3.6183 -4.4652 2.2906 3.4319 3.7706 4.9118 8 8 8 8 8 8 8 8 8 8 8 3 3 6 6 7 19 19 20 21 22 23 15 18 7 15 18 20 21 22 23 24 24 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 421 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 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 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BB0000400000000000000000000000001600000003C400000000000000001C000001E02080000000D02C19A24320083000440AA02217210009200002C05001A8821B80ED80A66B281B7399F310064CE0198A98798C8208E04000000000000000800000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[4-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]piperazin-1-yl]-2-methyl-propan-1-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[4-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-1-piperazinyl]-2-methyl-1-propanone IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[4-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]piperazin-1-yl]-2-methylpropan-1-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[4-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]piperazin-1-yl]-2-methylpropan-1-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[4-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]piperazin-1-yl]-2-methyl-propan-1-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[4-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]piperazino]-2-methyl-propan-1-one InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C17H21ClN4O2/c1-12(2)17(23)22-9-7-21(8-10-22)11-15-19-20-16(24-15)13-3-5-14(18)6-4-13/h3-6,12H,7-11H2,1-2H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 VUZDAJVBHPZYCO-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 348.1353036 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C17H21ClN4O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 348.8 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)C(=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(=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 62.5 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 348.1353036 24 0 0 0 0 0 0 0 1 -1