52120636 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 50 51 52 53 17 8 8 7 7 7 7 6 6 6 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 1 1 2 3 3 4 4 4 5 5 5 6 6 7 8 8 8 8 9 9 9 10 10 10 11 11 12 12 14 14 14 16 16 16 17 17 17 18 18 19 19 20 21 21 22 22 23 23 24 24 25 25 26 26 27 27 28 13 15 20 11 12 14 13 16 17 7 15 20 9 10 13 29 11 30 31 12 32 33 34 35 36 37 15 38 39 18 40 41 19 42 43 22 44 23 45 21 24 25 46 47 48 49 26 50 27 51 28 52 28 53 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 2 1 2 1 1 2 1 1 1 1 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 50 51 52 53 2.181 4.8907 4.7861 5.7567 6.6227 3.9771 3.308 5.7567 4.8907 6.6227 4.8907 6.6227 5.7567 5.7567 4.8907 6.6227 7.4888 7.4888 8.3548 3.808 3.4013 7.4888 9.2208 3.989 2.4067 3.5823 2 2.5878 5.2198 4.6786 4.2801 7.2333 6.8348 4.2801 4.6786 6.8348 7.2333 5.9688 6.3673 6.4107 6.0121 7.0902 7.8873 8.0257 8.3548 8.0257 6.9518 9.2208 9.7577 4.6056 2.0423 3.9467 1.3834 -6.1783 3.6783 -2.3162 0.1783 3.6783 -0.915 -1.6581 2.1783 1.6783 1.6783 0.6783 0.6783 3.1783 -0.8217 -1.3217 4.6783 3.1783 5.1783 3.6783 -2.5241 -3.4377 6.1783 3.1783 -4.2467 -3.5422 -5.1602 -4.4558 -5.2648 2.4883 2.2609 1.5707 1.5707 2.2609 0.786 0.0957 0.0957 0.786 -1.4043 -0.714 5.2609 4.5706 2.7034 2.7034 4.8683 4.2983 6.4883 6.4883 2.5583 3.4883 -4.1819 -3.0406 -5.6618 -4.5206 8 8 8 8 8 8 8 8 8 8 8 3 3 6 6 7 21 21 24 25 26 27 15 20 7 15 20 24 25 26 27 28 28 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 521 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 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BB0000400000000000000000000000001600000003C400000000000000001C000001E02080000000D02C19A24300083000440AA02217210009200002C05001A8821B80ED80A66B281B7399F310064CE0198A9879CC8208E04000000000000000800000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N,N-diallyl-1-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]piperidine-4-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-N,N-bis(prop-2-enyl)-4-piperidinecarboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-<I>N</I>,<I>N</I>-bis(prop-2-enyl)piperidine-4-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-N,N-bis(prop-2-enyl)piperidine-4-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-N,N-bis(prop-2-enyl)piperidine-4-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N,N-diallyl-1-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]isonipecotamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C21H25ClN4O2/c1-3-11-26(12-4-2)21(27)17-9-13-25(14-10-17)15-19-23-24-20(28-19)16-5-7-18(22)8-6-16/h3-8,17H,1-2,9-15H2 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 GSQBTOIKAUZXAI-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 400.1666037 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C21H25ClN4O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 400.9 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C=CCN(CC=C)C(=O)C1CCN(CC1)CC2=NN=C(O2)C3=CC=C(C=C3)Cl SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C=CCN(CC=C)C(=O)C1CCN(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 2021.05.07 400.1666037 28 0 0 0 0 0 0 0 1 -1