69736109 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 16 8 7 7 7 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 2 3 3 3 4 4 4 5 5 5 6 6 6 6 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 14 14 15 15 16 16 17 17 18 18 20 20 21 21 22 22 23 24 24 25 19 20 13 7 11 12 10 13 38 23 47 48 7 8 9 26 27 28 10 29 30 11 31 32 12 33 34 35 36 37 14 15 16 17 39 18 40 19 41 19 42 21 22 23 43 24 44 25 25 45 46 1 1 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 1 1 2 1 1 1 2 1 2 1 1 1 1 2 2 1 1 1 1 2 1 1 6 7 9 8 26 2 1 10 4 12 8 33 2 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 5.8864 9.8188 13.6598 10.4112 2.475 13.401 12.9232 12.18 14.7999 11.3509 15.0587 11.6266 9.6452 8.7055 8.5318 7.9395 7.5922 6.9998 6.8261 5.1204 4.1807 5.294 3.4146 4.528 3.5883 13.181 13.241 12.3101 11.7741 12.5966 14.605 15.3939 10.8975 15.6527 15.2537 11.6215 11.0123 10.3036 9.0068 8.0471 7.4845 6.5248 4.073 5.8766 4.6356 3.1133 2 2.3673 -1.5108 0.8421 0.8289 -0.7855 -0.9092 -0.137 1.8115 -1.0027 -0.6458 -0.4435 0.3201 0.5178 -0.1427 -0.4847 -1.4695 0.1581 -1.8115 -0.1839 -1.1688 -0.868 -1.21 0.1168 -0.5672 0.7596 0.4176 -0.958 2.3439 1.9035 -1.4714 -1.4618 -1.2344 -0.8236 -0.0206 0.1423 0.9087 1.1378 0.6016 -1.3961 -1.868 0.7687 -2.4221 0.2146 -1.8206 0.3289 1.3702 0.8161 -0.5107 -1.5198 6 5 8 8 8 8 8 8 8 8 8 8 8 8 6 10 14 14 15 16 17 18 20 20 21 22 23 24 26 4 15 16 17 18 19 19 21 22 23 24 25 25 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 466 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 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 00000371E07B20004000000000000000000000000001600000003C6080000580000000014000001E04100000000D28C1D80430C183C00008880225525000820000240A100888990864C8086032A0959194210C609600A8C9871888008E10000000200000002000000040000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-(3-aminophenyl)sulfanyl-N-[(3R,5S)-1-azabicyclo[3.2.1]octan-3-yl]benzamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[(3-aminophenyl)thio]-N-[(3R,5S)-1-azabicyclo[3.2.1]octan-3-yl]benzamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-(3-aminophenyl)sulfanyl-<I>N</I>-[(3<I>R</I>,5<I>S</I>)-1-azabicyclo[3.2.1]octan-3-yl]benzamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-(3-aminophenyl)sulfanyl-N-[(3R,5S)-1-azabicyclo[3.2.1]octan-3-yl]benzamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-(3-aminophenyl)sulfanyl-N-[(3R,5S)-1-azabicyclo[3.2.1]octan-3-yl]benzamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[(3-aminophenyl)thio]-N-[(3R,5S)-1-azabicyclo[3.2.1]octan-3-yl]benzamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C20H23N3OS/c21-16-2-1-3-19(11-16)25-18-6-4-15(5-7-18)20(24)22-17-10-14-8-9-23(12-14)13-17/h1-7,11,14,17H,8-10,12-13,21H2,(H,22,24)/t14-,17+/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 YYKSIORLIQDRIP-WMLDXEAASA-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 2021.05.07 353.15618354 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C20H23N3OS Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 353.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1CN2CC1CC(C2)NC(=O)C3=CC=C(C=C3)SC4=CC=CC(=C4)N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1CN2C[C@@H]1C[C@H](C2)NC(=O)C3=CC=C(C=C3)SC4=CC=CC(=C4)N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 83.7 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 353.15618354 25 2 2 0 0 0 0 0 1 -1