69737518 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 16 8 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 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 4 4 4 5 5 5 6 6 6 7 7 7 7 8 8 9 9 9 10 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 27 28 28 28 20 21 14 27 8 12 13 11 14 41 22 27 49 8 9 10 29 30 31 11 32 33 12 34 35 13 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 50 28 51 52 53 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 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 1 1 1 1 7 8 9 10 29 1 1 11 5 13 9 36 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 49 50 51 52 53 5.5851 9.5175 2 13.3585 10.1099 3.7057 13.0997 12.6219 11.8787 14.4986 11.0496 14.7574 11.3253 9.3439 8.4042 7.6382 8.2305 6.6985 7.2909 6.5248 4.8191 3.8794 4.9927 3.1133 4.2267 3.287 2.766 2.5924 12.8797 12.9397 12.0088 11.4728 12.2953 14.3037 15.0926 10.9741 15.3514 14.9524 11.3202 10.711 10.0023 7.7458 8.7055 6.2235 7.1832 5.5753 2.5307 4.3343 4.1807 2.812 1.9818 2.4847 3.203 -0.6557 1.6972 -1.039 1.684 0.0696 -1.3398 0.7181 2.6666 -0.1476 0.2092 0.4116 1.1752 1.3728 0.7124 0.3703 1.0131 -0.6145 0.6711 -0.9565 -0.3137 -0.0129 -0.355 0.9719 0.2878 1.6147 1.2726 -1.6818 -2.6666 -0.103 3.199 2.7586 -0.6163 -0.6067 -0.3793 0.0315 -0.2038 0.9974 1.7637 1.9928 1.4566 -0.541 1.6237 -1.013 1.0696 -1.5671 1.1839 0.0758 2.2252 -1.7383 1.6712 -2.5589 -3.2772 -2.7743 5 5 8 8 8 8 8 8 8 8 8 8 8 8 7 11 15 15 16 17 18 19 21 21 22 23 24 25 29 5 16 17 18 19 20 20 22 23 24 25 26 26 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 564 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B30004000000000000000000000000001600000003C6080000580000000014000001E04100000000D28C1D80432C183C00008880225525000820000250A1008889D0864C8086032E09591942108609600E8C9871888008E10000000000001002000000000000200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-(2-acetamidophenyl)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 2021.10.14 4-[(2-acetamidophenyl)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 2021.10.14 4-(2-acetamidophenyl)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 2021.10.14 4-(2-acetamidophenyl)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 2021.10.14 4-(2-acetamidophenyl)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 2021.10.14 4-[(2-acetamidophenyl)thio]-N-[(3R,5R)-1-azabicyclo[3.2.1]octan-3-yl]benzamide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C22H25N3O2S/c1-15(26)23-20-4-2-3-5-21(20)28-19-8-6-17(7-9-19)22(27)24-18-12-16-10-11-25(13-16)14-18/h2-9,16,18H,10-14H2,1H3,(H,23,26)(H,24,27)/t16-,18-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 OKRSFANOCALLLB-SJLPKXTDSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.1 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 395.16674822 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C22H25N3O2S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 395.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(=O)NC1=CC=CC=C1SC2=CC=C(C=C2)C(=O)NC3CC4CCN(C4)C3 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(=O)NC1=CC=CC=C1SC2=CC=C(C=C2)C(=O)N[C@@H]3C[C@H]4CCN(C4)C3 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 86.7 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 395.16674822 28 2 2 0 0 0 0 0 1 -1