69736621 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 21 22 22 23 24 24 25 26 27 27 27 19 20 13 26 9 11 12 8 13 38 23 26 47 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 43 24 44 25 25 45 46 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 6.4074 7.5243 2 11.1482 9.0941 3.5698 10.8894 9.5167 10.4116 12.2883 9.1747 12.5471 8.0979 7.6752 6.6791 8.2488 6.2564 7.8262 6.83 5.4112 4.9886 4.8376 3.9924 3.8414 3.4188 2.5736 2.151 10.6694 9.9486 10.7294 9.7985 12.0934 12.8823 8.9804 8.5889 13.1411 12.7421 9.4497 6.3234 8.8665 5.6388 8.1818 5.3442 5.0996 3.4858 2.8012 3.9254 1.589 1.8889 2.7129 -2.0894 2.355 -3.3444 4.0872 1.6229 -4.0764 3.1213 2.5293 5.0698 2.6125 3.469 3.5784 1.5358 0.6295 0.5423 -0.1897 -0.364 -1.096 -1.1831 -2.1766 -3.0829 -1.3574 -3.17 -1.4446 -2.3509 -4.1635 -5.0698 2.3002 2.0845 5.6022 5.1618 2.0239 2.4347 4.0577 3.2658 3.4006 4.167 1.1151 1.0502 -0.1356 -0.418 -1.6038 -3.5908 -0.7955 -0.9367 -2.4049 -4.5842 -4.8078 -5.6317 -5.3318 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 00000371E07B3000400000000000000000000000000162C000003C6080000000000000014000001E04100000000D28C1D80432C183C00008880225525000820000250A100888990864C8086032E0D59194210C609600E8C9871888008E10000000200000002000000040000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-(3-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-[(3-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-(3-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-(3-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-(3-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-[(3-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)22-17-3-2-4-19(11-17)27-18-7-5-15(6-8-18)21(26)23-20-13-24-10-9-16(20)12-24/h2-8,11,16,20H,9-10,12-13H2,1H3,(H,22,25)(H,23,26)/t16-,20?/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 VUEXDSIQQQLFFI-DJZRFWRSSA-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=C1)SC2=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=C1)SC2=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