69736148 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 10 10 10 11 11 12 12 13 14 14 15 15 16 16 17 17 18 18 20 20 21 22 22 23 23 24 24 25 26 27 27 27 19 20 13 26 9 11 12 8 13 38 21 26 46 8 9 10 28 11 29 30 31 12 32 33 34 35 36 37 14 15 16 17 39 18 40 19 41 19 42 21 22 23 24 43 25 44 25 45 47 27 48 49 50 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 2 1 1 1 2 1 2 1 1 1 1 2 2 1 1 1 1 2 1 1 1 1 1 1 7 8 10 9 28 2 1 8 5 7 11 29 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 46 47 48 49 50 4.9886 6.1055 2.7245 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 3.7207 4.2943 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 4.761 1.3824 3.7864 4.6499 4.8022 -1.8106 2.6338 -4.6167 4.3661 1.9018 -3.6232 3.4001 2.8081 5.3487 2.8913 3.7478 3.8572 1.8146 0.9083 0.8212 0.0892 -0.0851 -0.8171 -0.9043 -1.8978 -2.804 -1.0786 -2.8912 -1.1658 -2.0721 -4.5295 -5.3487 2.5791 2.3634 5.881 5.4406 2.3028 2.7135 4.3366 3.5446 3.6795 4.4458 1.3939 1.329 0.1432 -0.1392 -1.325 -0.5167 -3.4531 -0.6579 -3.5692 -2.1261 -5.7043 -5.8565 -4.993 5 3 8 8 8 8 8 8 8 8 8 8 8 8 7 8 14 14 15 16 17 18 20 20 21 22 23 24 28 5 15 16 17 18 19 19 21 22 23 24 25 25 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 550 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 00000371E07B3000400000000000000000000000000162C000003C6080000000000000014000001E04100000000D28C1D80432C183C00008880225525000820000250A1008889D0864C8086032E0D591942108609600E8C9871888008E10000000000001002000000000000200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-(2-acetamidophenyl)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-acetamidophenyl)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-acetamidophenyl)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-acetamidophenyl)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-acetamidophenyl)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-acetamidophenyl)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/C21H23N3O2S/c1-14(25)22-18-4-2-3-5-20(18)27-17-8-6-15(7-9-17)21(26)23-19-13-24-11-10-16(19)12-24/h2-9,16,19H,10-13H2,1H3,(H,22,25)(H,23,26)/t16-,19?/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 LDBYUARNWFEOPU-UCFFOFKASA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.7 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 CC(=O)NC1=CC=CC=C1SC2=CC=C(C=C2)C(=O)NC3CN4CCC3C4 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(=O)NC1=CC=CC=C1SC2=CC=C(C=C2)C(=O)NC3CN4CC[C@H]3C4 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 86.7 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 381.15109816 27 2 1 1 0 0 0 0 1 -1