69736973 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 22 22 23 23 24 24 25 19 20 13 7 11 12 10 13 38 21 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 24 43 25 44 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 8 9 26 1 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 4.4718 8.4042 12.2452 8.9966 2.5924 11.9864 11.5086 10.7653 13.3853 9.9363 13.6441 10.2119 8.2305 7.2909 7.1172 6.5248 6.1775 5.5851 5.4115 3.7057 2.766 3.8794 2 3.1133 2.1736 11.7664 11.8264 10.8954 10.3595 11.182 13.1904 13.9793 9.4828 14.2381 13.839 10.2069 9.5976 8.8889 7.5922 6.6325 6.0699 5.1102 4.462 1.4174 3.221 1.6987 2.0098 3.0673 -1.1199 1.233 1.2198 -0.3946 -1.8039 0.2539 2.2024 -0.6118 -0.2549 -0.0526 0.711 0.9087 0.2482 -0.0938 -1.0786 0.549 -1.4206 0.207 -0.7779 -0.4771 -0.8191 0.5077 -0.1763 1.1505 0.8085 -0.5671 2.7348 2.2944 -1.0805 -1.0709 -0.8435 -0.4327 0.3703 0.5332 1.2996 1.5287 0.9925 -1.0052 -1.4772 1.1596 -2.0312 0.6055 0.7198 -0.3884 1.7611 1.207 -2.016 -2.2024 5 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 2019.01.04 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 00000371E07B20004000000000000000000000000001600000003C6080000580000000014000001E04100000000D28C1D80430C183C00008880225525000820000240A1008889D0864C8086032A09591942108609600A8C9871888008E10000000000001002000000000000200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-(2-aminophenyl)sulfanyl-N-[(3R,5R)-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-[(2-aminophenyl)thio]-N-[(3R,5R)-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-(2-aminophenyl)sulfanyl-<I>N</I>-[(3<I>R</I>,5<I>R</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-(2-aminophenyl)sulfanyl-N-[(3R,5R)-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-(2-aminophenyl)sulfanyl-N-[(3R,5R)-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-[(2-aminophenyl)thio]-N-[(3R,5R)-1-azabicyclo[3.2.1]octan-3-yl]benzamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C20H23N3OS/c21-18-3-1-2-4-19(18)25-17-7-5-15(6-8-17)20(24)22-16-11-14-9-10-23(12-14)13-16/h1-8,14,16H,9-13,21H2,(H,22,24)/t14-,16-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 PWHMACZUEWNZHO-GDBMZVCRSA-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=C4N 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=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 2021.05.07 353.15618354 25 2 2 0 0 0 0 0 1 -1