70143883 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 57 58 59 60 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 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 9 10 10 10 11 11 12 12 13 13 14 14 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 24 24 25 25 27 27 28 28 29 29 30 30 31 31 32 26 27 15 33 11 12 13 8 14 15 33 59 60 8 9 10 34 11 35 12 36 37 13 38 39 40 41 42 43 44 45 16 17 18 19 46 20 47 21 22 23 48 23 49 24 50 25 51 52 26 53 26 54 28 29 30 33 31 55 32 56 32 57 58 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 2 1 1 1 1 2 1 2 1 2 1 1 1 1 1 2 1 1 2 1 1 1 1 2 2 1 1 1 1 1 2 1 1 8 5 11 7 35 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 57 58 59 60 5.3362 9.4587 4.1114 12.1095 9.907 2.4384 11.8507 10.8729 10.478 13.2497 11.7389 10.136 13.5085 9.6482 9.1999 10.3553 8.6822 8.234 10.0965 8.4234 7.9751 7.5268 9.1305 7.0092 6.5609 6.3021 4.6291 3.6632 4.8879 2.956 4.1808 3.2149 3.4043 11.8688 10.792 9.8996 10.7125 13.0547 13.8436 12.3206 11.4757 9.9417 9.5502 14.1024 13.7034 10.9542 8.2438 10.5349 7.8246 8.4136 7.6873 8.9701 6.8488 6.1225 5.4868 2.3572 4.3413 2.7765 2 2.2779 0.212 -1.7892 1.4367 -1.2236 -0.1162 0.9884 -2.1896 -0.375 -2.7816 -2.6984 0.125 -1.8419 -1.7325 0.8497 -0.8233 1.5568 1.1086 -0.5645 2.5228 2.0745 0.4015 -1.2716 2.7816 0.6603 -1.0128 -0.0468 -0.4951 -0.2363 -1.461 -0.9434 -2.1682 -1.9093 0.7296 -2.8093 0.2397 -3.0049 -3.3556 -3.287 -2.8762 0.3395 0.6863 -1.2531 -2.0451 -1.9102 -1.1439 1.3964 0.6702 2.9612 2.235 0.8399 -1.8704 3.3805 1.2591 -1.4512 -1.6215 -0.7829 -2.767 -2.3477 0.55 1.5873 5 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 14 14 16 17 18 18 19 20 21 22 24 25 27 27 28 29 30 31 5 16 17 19 20 21 22 23 23 24 25 26 26 28 29 30 31 32 32 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 681 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 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B30004000000000000000000000000000000000003C78F1020000000000015000001E04100000000D28C1D80430C183400008880225525000820000250A100888190864C8086032E09591942108608600E8C9871888008E10000000000400002000000000080000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[4-[phenyl-[(3R)-quinuclidin-3-yl]carbamoyl]phenyl]sulfanylbenzamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[[4-[(N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]anilino)-oxomethyl]phenyl]thio]benzamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[4-[[(3<I>R</I>)-1-azabicyclo[2.2.2]octan-3-yl]-phenylcarbamoyl]phenyl]sulfanylbenzamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[4-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-phenylcarbamoyl]phenyl]sulfanylbenzamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[4-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-phenyl-carbamoyl]phenyl]sulfanylbenzamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[[4-[phenyl-[(3R)-quinuclidin-3-yl]carbamoyl]phenyl]thio]benzamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C27H27N3O2S/c28-26(31)23-8-4-5-9-25(23)33-22-12-10-20(11-13-22)27(32)30(21-6-2-1-3-7-21)24-18-29-16-14-19(24)15-17-29/h1-13,19,24H,14-18H2,(H2,28,31)/t24-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 WAJMIGABHFLRMX-DEOSSOPVSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 457.18239829 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C27H27N3O2S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 457.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1CN2CCC1C(C2)N(C3=CC=CC=C3)C(=O)C4=CC=C(C=C4)SC5=CC=CC=C5C(=O)N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1CN2CCC1[C@H](C2)N(C3=CC=CC=C3)C(=O)C4=CC=C(C=C4)SC5=CC=CC=C5C(=O)N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 91.9 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 457.18239829 33 1 1 0 0 0 0 0 1 -1