53502228 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 17 8 8 7 7 7 7 7 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 2 2 3 4 4 4 5 5 5 6 6 6 7 7 8 9 9 9 10 10 10 11 11 12 12 13 13 13 16 16 16 17 17 17 18 19 19 20 20 21 21 22 22 23 23 24 15 18 14 9 10 13 11 12 14 14 16 17 8 15 18 11 25 26 12 27 28 29 30 31 32 15 33 34 35 36 37 38 39 40 19 20 21 22 41 23 42 24 43 24 44 1 1 1 2 1 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 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 7.3077 4.7026 4.5981 3.732 3.732 2.866 5.5116 6.1808 4.5981 2.866 4.5981 2.866 3.732 3.732 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 2.246 2.866 3.486 2.31 1.4631 1.69 7.4464 4.8831 8.1054 5.542 5.4283 1.5662 -4.4283 -0.9283 -2.9283 -4.4283 0.165 0.9081 -1.4283 -1.4283 -2.4283 -2.4283 0.0717 -3.9283 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 -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 2 2 7 7 8 19 19 20 21 22 23 15 18 8 15 18 20 21 22 23 24 24 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 423 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07BB0000400000000000000000000000001600000003C400000000000000001C000001E02080000000C02C19A24330083000440AA02217210009200002C05001A8821B80ED88A66B281B7399B31006CCE0398A98798C8208E04000000000000000800000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-N,N-dimethyl-piperazine-1-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-N,N-dimethyl-1-piperazinecarboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-<I>N</I>,<I>N</I>-dimethylpiperazine-1-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-N,N-dimethylpiperazine-1-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-N,N-dimethyl-piperazine-1-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-N,N-dimethyl-piperazine-1-carboxamide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C16H20ClN5O2/c1-20(2)16(23)22-9-7-21(8-10-22)11-14-18-19-15(24-14)12-3-5-13(17)6-4-12/h3-6H,7-11H2,1-2H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 CEADCPXHBNWNEM-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 1.2 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 349.1305526 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C16H20ClN5O2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 349.81 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CN(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 2021.10.14 CN(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 2021.10.14 65.7 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 349.1305526 24 0 0 0 0 0 0 0 1 -1