69737887 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 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 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 22 23 23 24 24 24 25 26 20 21 14 27 8 12 13 11 14 40 27 49 50 8 9 10 28 29 30 11 31 32 12 33 34 13 35 36 37 38 39 15 16 17 18 41 19 42 20 43 20 44 22 23 25 45 26 46 25 26 27 47 48 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 2 1 1 1 2 1 2 1 1 1 1 7 8 9 10 28 1 1 11 5 13 9 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 6.4788 10.4112 3.5883 14.2522 11.0036 2.475 13.9934 13.5156 12.7724 15.3923 11.9433 15.6511 12.219 10.2376 9.2979 8.5318 9.1242 7.5922 8.1846 7.4185 5.7128 5.8864 4.7731 4.1807 5.1204 4.007 3.4146 13.7734 13.8334 12.9024 12.3665 13.189 15.1974 15.9863 11.4899 16.2451 15.8461 12.2139 11.6047 10.896 8.6395 9.5992 7.1172 8.0769 6.469 4.6654 5.228 3.4244 2 2.3673 -1.6276 0.7253 1.9284 0.7121 -0.9023 0.6015 -0.2538 1.6947 -1.1195 -0.7626 -0.5603 0.2033 0.401 -0.2595 -0.6015 0.0413 -1.5863 -0.3008 -1.9284 -1.2856 -0.9848 0 -1.3268 0.3008 0.6428 -0.684 0.9436 -1.0748 2.2271 1.7867 -1.5882 -1.5786 -1.3512 -0.9404 -0.1374 0.0255 0.7919 1.021 0.4848 -1.5129 0.6518 -1.9849 0.0978 -2.5389 0.2121 -1.9374 1.2534 -0.8961 1.0001 -0.009 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 24 28 5 16 17 18 19 20 20 22 23 25 26 25 26 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 542 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 00000371E07B30004000000000000000000000000001600000003C6080000580000000014000001E04100000000D28C1D804300183C000088802215210008200002408100888990804C8086032A09511942108609600A889871888008E10000000000000002000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[4-[[(3R,5R)-1-azabicyclo[3.2.1]octan-3-yl]carbamoyl]phenyl]sulfanylbenzamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[[4-[[[(3R,5R)-1-azabicyclo[3.2.1]octan-3-yl]amino]-oxomethyl]phenyl]thio]benzamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[4-[[(3<I>R</I>,5<I>R</I>)-1-azabicyclo[3.2.1]octan-3-yl]carbamoyl]phenyl]sulfanylbenzamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[4-[[(3R,5R)-1-azabicyclo[3.2.1]octan-3-yl]carbamoyl]phenyl]sulfanylbenzamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[4-[[(3R,5R)-1-azabicyclo[3.2.1]octan-3-yl]carbamoyl]phenyl]sulfanylbenzamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[[4-[[(3R,5R)-1-azabicyclo[3.2.1]octan-3-yl]carbamoyl]phenyl]thio]benzamide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C21H23N3O2S/c22-20(25)15-1-5-18(6-2-15)27-19-7-3-16(4-8-19)21(26)23-17-11-14-9-10-24(12-14)13-17/h1-8,14,17H,9-13H2,(H2,22,25)(H,23,26)/t14-,17-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 AOXLGEPJZKFSOT-RHSMWYFYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.8 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 381.15109816 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C21H23N3O2S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 381.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1CN2CC1CC(C2)NC(=O)C3=CC=C(C=C3)SC4=CC=C(C=C4)C(=O)N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1CN2C[C@H]1C[C@H](C2)NC(=O)C3=CC=C(C=C3)SC4=CC=C(C=C4)C(=O)N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 101 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 381.15109816 27 2 2 0 0 0 0 0 1 -1