69926984 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 54 55 56 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 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 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 7 8 8 9 9 10 10 10 11 11 11 12 12 13 13 14 14 14 15 16 16 17 17 18 18 19 19 20 20 22 22 23 23 24 24 25 26 26 27 28 29 29 29 21 22 15 28 9 12 13 8 15 44 25 28 53 8 10 11 30 9 31 14 32 12 33 34 13 35 36 37 38 39 40 41 42 43 16 17 18 19 45 20 46 21 47 21 48 23 24 25 49 26 50 27 27 51 52 29 54 55 56 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 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 8 5 9 7 31 2 1 9 4 14 8 32 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 54 55 56 5.6742 10.245 3.673 11.9993 9.7968 3.2247 11.7405 10.7627 11.6287 10.3678 13.1394 10.0258 13.3982 11.8875 9.5379 8.572 8.3132 7.8649 7.3473 6.899 6.6402 5.4154 4.4495 6.1225 4.1907 5.8637 4.8978 2.9659 2 11.7586 10.6818 12.2487 9.7894 10.6022 12.9445 13.7334 9.8315 9.44 13.9922 13.5932 12.4864 12.048 11.2887 9.3584 8.7516 8.0254 7.1868 6.4606 4.0111 6.7214 6.3021 4.7373 2.7863 2.1605 1.4011 1.8395 0.272 -0.0561 4.3946 -2.8366 -1.7292 2.7215 -3.8025 -1.988 -1.488 -4.3946 -4.3114 -3.4549 -3.3454 -0.5221 -0.7632 -0.5044 0.4615 -1.2115 0.7203 -0.9527 0.0132 1.238 1.4968 1.9451 2.4627 2.911 3.1698 3.6875 3.9463 -4.4223 -1.3733 -1.486 -4.6179 -4.9685 -4.8999 -4.4891 -2.8661 -3.6581 -3.5232 -2.7569 -0.6825 0.0768 -0.3616 -2.1676 0.8999 -1.8104 1.3192 -1.3911 1.0584 1.7846 3.3494 3.7687 2.2831 4.5451 4.1067 3.3474 5 6 8 8 8 8 8 8 8 8 8 8 8 8 8 9 16 16 17 18 19 20 22 22 23 24 25 26 5 14 17 18 19 20 21 21 23 24 25 26 27 27 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 585 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 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B30004000000000000000000000000000000000003C78B1020000000000014000001E04100000000D28C1D80432C183C00008880225525000820000250A100888990864C8086032E0959194210C609600E8C9871888008E10000000200000002000000040000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-(3-acetamidophenyl)sulfanyl-N-[(2S,3R)-2-methylquinuclidin-3-yl]benzamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[(3-acetamidophenyl)thio]-N-[(2S,3R)-2-methyl-1-azabicyclo[2.2.2]octan-3-yl]benzamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-(3-acetamidophenyl)sulfanyl-<I>N</I>-[(2<I>S</I>,3<I>R</I>)-2-methyl-1-azabicyclo[2.2.2]octan-3-yl]benzamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-(3-acetamidophenyl)sulfanyl-N-[(2S,3R)-2-methyl-1-azabicyclo[2.2.2]octan-3-yl]benzamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-(3-acetamidophenyl)sulfanyl-N-[(2S,3R)-2-methyl-1-azabicyclo[2.2.2]octan-3-yl]benzamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[(3-acetamidophenyl)thio]-N-[(2S,3R)-2-methylquinuclidin-3-yl]benzamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C23H27N3O2S/c1-15-22(17-10-12-26(15)13-11-17)25-23(28)18-6-8-20(9-7-18)29-21-5-3-4-19(14-21)24-16(2)27/h3-9,14-15,17,22H,10-13H2,1-2H3,(H,24,27)(H,25,28)/t15-,22-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 JUKOJONEKPWAPL-NYHFZMIOSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 409.18239829 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C23H27N3O2S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 409.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1C(C2CCN1CC2)NC(=O)C3=CC=C(C=C3)SC4=CC=CC(=C4)NC(=O)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C[C@H]1[C@@H](C2CCN1CC2)NC(=O)C3=CC=C(C=C3)SC4=CC=CC(=C4)NC(=O)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 86.7 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 409.18239829 29 2 2 0 0 0 0 0 1 -1