22573689 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 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 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 1 2 3 3 3 4 4 4 5 5 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 15 15 16 16 17 17 18 18 19 19 21 21 22 23 23 24 24 25 25 26 20 21 14 11 12 13 10 14 41 22 50 51 7 8 9 27 10 28 29 11 30 31 12 32 33 13 34 35 36 37 38 39 40 15 16 17 18 42 19 43 20 44 20 45 22 23 24 25 46 26 47 26 48 49 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 1 1 1 2 1 1 1 2 1 2 1 1 1 1 2 2 1 1 1 1 2 1 1 10 4 7 13 34 3 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 4.462 8.9868 11.643 8.3944 2.5826 11.3842 10.1631 12.7831 10.4064 9.3341 13.0419 11.2724 9.6097 8.2208 7.2811 7.1074 6.515 6.1677 5.5753 5.4017 4.2884 3.3486 5.0544 3.175 4.8807 3.941 11.467 9.7573 10.5798 12.5882 13.3771 10.1016 9.8635 8.8807 13.6359 13.2369 11.8541 11.0092 9.6047 8.9954 7.9195 7.5824 6.6227 6.0601 5.1004 5.637 2.5924 5.3557 3.8334 2 2.6903 -1.1808 -0.4555 2.7865 1.1721 -1.8648 1.8206 0.955 1.3118 3.6352 1.5142 2.2777 4.1352 2.4754 0.1873 -0.1547 -1.1395 0.4881 -1.4815 0.1461 -0.8387 -2.1656 -2.5076 -2.8084 -3.4924 -3.7932 -4.1352 1.2062 0.4862 0.4958 0.7232 1.134 4.1751 3.3358 1.937 2.1 2.8663 4.3497 4.6965 3.0954 2.5592 1.5707 -1.538 1.0987 -2.0921 0.5446 -2.5963 -3.7044 -4.1917 -4.7458 -2.0768 -1.2542 3 8 8 8 8 8 8 8 8 8 8 8 8 10 15 15 16 17 18 19 21 21 22 23 24 25 4 16 17 18 19 20 20 22 23 24 25 26 26 0 Compound Canonicalized 5 2019.01.04 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 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 00000371E07B20004000000000000000000000000000000000003C608000058B000000014000001E04100000000D28C1D80430C183C00008880225525000820000240A1008889D0864C8086032A09591942108609600A8C9871888008E10000000000001002000000000000200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-(2-aminophenyl)sulfanyl-N-(1-azabicyclo[3.2.2]nonan-3-yl)benzamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[(2-aminophenyl)thio]-N-(1-azabicyclo[3.2.2]nonan-3-yl)benzamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-(2-aminophenyl)sulfanyl-<I>N</I>-(1-azabicyclo[3.2.2]nonan-3-yl)benzamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-(2-aminophenyl)sulfanyl-N-(1-azabicyclo[3.2.2]nonan-3-yl)benzamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-(2-aminophenyl)sulfanyl-N-(1-azabicyclo[3.2.2]nonan-3-yl)benzamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[(2-aminophenyl)thio]-N-(1-azabicyclo[3.2.2]nonan-3-yl)benzamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C21H25N3OS/c22-19-3-1-2-4-20(19)26-18-7-5-16(6-8-18)21(25)23-17-13-15-9-11-24(14-17)12-10-15/h1-8,15,17H,9-14,22H2,(H,23,25) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 OVRWBRFGDWIZMI-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 367.17183360 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C21H25N3OS Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 367.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1CN2CCC1CC(C2)NC(=O)C3=CC=C(C=C3)SC4=CC=CC=C4N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1CN2CCC1CC(C2)NC(=O)C3=CC=C(C=C3)SC4=CC=CC=C4N 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 2021.05.07 367.17183360 26 1 0 1 0 0 0 0 1 -1