69927408 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 8 8 9 9 9 10 10 10 11 11 12 12 13 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 8 11 12 7 14 41 22 50 51 7 9 10 27 8 28 13 29 11 30 31 12 32 33 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 7 4 8 6 28 2 1 8 3 13 7 29 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 4.5307 9.1015 10.8558 8.6532 2.5989 10.597 9.6192 10.4852 11.9959 9.2243 12.2547 8.8822 10.744 8.3944 7.4285 6.7214 7.1697 5.7555 6.2038 5.4966 4.2719 3.306 4.979 3.0472 4.7202 3.7543 10.6151 9.5382 11.1052 11.801 12.5899 8.6459 9.4587 12.8487 12.4497 8.688 8.2965 11.3429 10.9045 10.1451 8.2148 6.8819 7.6081 5.3171 6.0433 5.5779 2.4483 5.1586 3.5938 2 2.7593 0.8844 0.5562 -2.2242 -1.1168 1.402 -3.1902 -1.3756 -0.8756 -3.699 -3.7822 -2.7331 -2.8425 0.0903 -0.1509 0.108 -0.5991 1.0739 -0.3403 1.3327 0.6256 1.8503 2.1092 2.5574 3.0751 3.5234 3.7822 -3.8099 -0.7609 -0.8736 -4.2876 -3.8768 -4.0055 -4.3562 -2.9108 -2.1445 -2.2537 -3.0457 -0.0701 0.6892 0.2508 -1.5552 -1.198 1.5123 -0.7787 1.9316 2.397 3.2356 3.9618 4.3811 1.5625 0.8032 5 6 8 8 8 8 8 8 8 8 8 8 8 8 7 8 15 15 16 17 18 19 21 21 22 23 24 25 4 13 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 2021.10.14 486 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 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B20004000000000000000000000000000000000003C78B1020000000000014000001E04100000000D28C1D80432C183C00008880225525000820000240A1008889D0864C8086032A09591942108609600A8C9871888008E10000000000001002000000000000200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-(2-aminophenyl)sulfanyl-N-[(2S,3R)-2-methylquinuclidin-3-yl]benzamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[(2-aminophenyl)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 2021.10.14 4-(2-aminophenyl)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 2021.10.14 4-(2-aminophenyl)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 2021.10.14 4-(2-aminophenyl)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 2021.10.14 4-[(2-aminophenyl)thio]-N-[(2S,3R)-2-methylquinuclidin-3-yl]benzamide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C21H25N3OS/c1-14-20(15-10-12-24(14)13-11-15)23-21(25)16-6-8-17(9-7-16)26-19-5-3-2-4-18(19)22/h2-9,14-15,20H,10-13,22H2,1H3,(H,23,25)/t14-,20-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 LLAPALRFJFQHMM-XOBRGWDASA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.6 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 367.17183360 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C21H25N3OS Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 367.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1C(C2CCN1CC2)NC(=O)C3=CC=C(C=C3)SC4=CC=CC=C4N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C[C@H]1[C@@H](C2CCN1CC2)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 2021.10.14 83.7 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 367.17183360 26 2 2 0 0 0 0 0 1 -1