69926571 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 22 23 23 24 25 25 26 20 21 14 8 11 12 7 14 41 24 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 46 25 47 26 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 4.8879 9.4587 11.213 9.0104 2.4384 10.9541 9.9763 10.8424 9.5814 12.3531 9.2394 12.6119 11.1012 8.7516 7.7857 7.5268 7.0786 6.5609 6.1126 5.8538 4.6291 3.6632 5.3362 3.4043 5.0774 4.1114 10.9722 9.8954 11.4624 9.003 9.8159 12.1581 12.947 9.0451 8.6537 13.2059 12.8068 11.7001 11.2617 10.5023 8.572 7.9653 7.239 6.4005 5.6742 3.2247 5.9351 5.5158 3.951 2.2779 2 0.8091 0.481 -2.2995 -1.1921 3.2586 -3.2655 -1.4509 -0.9509 -3.8575 -3.7743 -2.9178 -2.8084 0.015 -0.2262 0.0327 0.9986 -0.6744 1.2574 -0.4156 0.5503 1.775 2.0339 2.4822 2.9998 3.4481 3.7069 -3.8852 -0.8362 -0.9489 -4.0808 -4.4314 -4.3628 -3.9521 -2.329 -3.121 -2.9861 -2.2198 -0.1454 0.6139 0.1755 -1.6305 1.437 -1.2733 1.8563 -0.854 1.5955 2.3217 3.8865 4.3058 3.8575 2.8202 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 00000371E07B20004000000000000000000000000000000000003C78B1020000000000014000001E04100000000D28C1D80432C183C00008880225525000820000240A100888990864C8086032A0959194210C609600A8C9871888008E10000000200000002000000040000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-(3-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-[(3-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-(3-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-(3-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-(3-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-[(3-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(15-9-11-24(14)12-10-15)23-21(25)16-5-7-18(8-6-16)26-19-4-2-3-17(22)13-19/h2-8,13-15,20H,9-12,22H2,1H3,(H,23,25)/t14-,20-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 AWRHTVVZZZEKIC-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(=C4)N 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(=C4)N 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