69737575 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 16 8 7 7 7 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 2 3 3 3 4 4 4 5 5 5 6 6 6 6 7 7 8 8 9 9 9 10 10 11 11 12 13 13 14 14 15 15 16 16 17 17 19 19 20 21 21 22 22 23 23 24 18 19 12 8 10 11 7 12 35 20 44 45 7 8 9 25 10 26 27 28 11 29 30 31 32 33 34 13 14 15 16 36 17 37 18 38 18 39 20 21 22 23 40 24 41 24 42 43 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 2 1 1 1 2 1 2 1 1 1 1 2 2 1 1 1 1 2 1 1 6 7 9 8 25 2 1 7 4 6 10 26 3 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 4.9886 6.1055 9.7294 7.6752 4.1434 9.4706 8.0979 8.9928 10.8695 7.7558 11.1283 6.6791 6.2564 5.2602 6.83 4.8376 6.4074 5.4112 3.9924 3.5698 3.4188 2.5736 2.4226 2 9.2506 8.5298 9.3106 8.3796 10.6746 11.4635 7.5616 7.1701 11.7223 11.3233 8.0309 4.9046 7.4477 4.22 6.763 3.6808 2.3116 2.067 1.3824 3.8813 4.761 -2.3924 2.052 3.7843 1.32 -4.205 2.8184 2.2263 4.7669 2.3095 3.166 3.2755 1.2329 0.3266 0.2394 -0.4926 -0.6669 -1.3989 -1.4861 -2.4795 -3.3858 -1.6604 -3.473 -1.7475 -2.6538 1.9973 1.7816 5.2992 4.8588 1.721 2.1318 3.7548 2.9628 3.0977 3.864 0.8121 0.7473 -0.4386 -0.7209 -1.9068 -1.0985 -4.0349 -1.2396 -2.7079 -4.7669 -4.1509 5 3 8 8 8 8 8 8 8 8 8 8 8 8 6 7 13 13 14 15 16 17 19 19 20 21 22 23 25 4 14 15 16 17 18 18 20 21 22 23 24 24 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 452 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 00000371E07B2000400000000000000000000000000162C000003C6080000000000000014000001E04100000000D28C1D80430C183C00008880225525000820000240A1008889D0864C8086032A0D591942108609600A8C9871888008E10000000000001002000000000000200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-(2-aminophenyl)sulfanyl-N-[(4S)-1-azabicyclo[2.2.1]heptan-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-[(4S)-1-azabicyclo[2.2.1]heptan-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>-[(4<I>S</I>)-1-azabicyclo[2.2.1]heptan-3-yl]benzamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-(2-aminophenyl)sulfanyl-N-[(4S)-1-azabicyclo[2.2.1]heptan-3-yl]benzamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-(2-aminophenyl)sulfanyl-N-[(4S)-1-azabicyclo[2.2.1]heptan-3-yl]benzamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[(2-aminophenyl)thio]-N-[(4S)-1-azabicyclo[2.2.1]heptan-3-yl]benzamide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C19H21N3OS/c20-16-3-1-2-4-18(16)24-15-7-5-13(6-8-15)19(23)21-17-12-22-10-9-14(17)11-22/h1-8,14,17H,9-12,20H2,(H,21,23)/t14-,17?/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 JUVLYNUBOYGUIR-MBIQTGHCSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.9 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 339.14053348 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C19H21N3OS Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 339.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1CN2CC1C(C2)NC(=O)C3=CC=C(C=C3)SC4=CC=CC=C4N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1CN2C[C@H]1C(C2)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 2021.10.14 339.14053348 24 2 1 1 0 0 0 0 1 -1