69736146 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 20 21 21 22 22 23 23 18 19 12 8 10 11 7 12 35 24 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 40 23 41 24 42 24 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 2 1 1 1 2 1 2 1 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 6.3404 7.4573 11.0812 9.0271 2.3556 10.8224 9.4497 10.3446 12.2213 9.1077 12.4801 8.0309 7.6082 8.1818 6.6121 7.7592 6.1894 6.763 5.3442 4.7706 4.9216 3.7744 3.9254 3.3518 10.6024 9.8816 10.6624 9.7314 12.0264 12.8153 8.9134 8.5219 13.0741 12.6751 9.3827 8.7995 6.2564 8.1148 5.5718 5.0326 5.2772 3.4188 3.6634 2.0936 2 -3.0393 1.4051 3.1373 0.6731 -3.3879 2.1714 1.5794 4.1199 1.6626 2.5191 2.6285 0.5859 -0.3204 -1.1396 -0.4076 -2.0458 -1.3139 -2.133 -3.1265 -2.3073 -4.0328 -2.3945 -4.1199 -3.3008 1.3504 1.1346 4.6523 4.2119 1.074 1.4848 3.1078 2.3159 2.4507 3.2171 0.1652 -1.0855 0.1003 -2.5537 -1.3679 -1.7454 -4.5407 -1.8866 -4.6818 -3.9498 -2.8801 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 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 444 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 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B2000400000000000000000000000000162C000003C6080000000000000014000001E04100000000D28C1D80430C183C00008880225525000820000240A100888990864C8086032A0D591942108609600A8C9871888008E10040000000000002008000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-(4-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 2021.05.07 4-[(4-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 2021.05.07 4-(4-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 2021.05.07 4-(4-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 2021.05.07 4-(4-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 2021.05.07 4-[(4-aminophenyl)thio]-N-[(4S)-1-azabicyclo[2.2.1]heptan-3-yl]benzamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C19H21N3OS/c20-15-3-7-17(8-4-15)24-16-5-1-13(2-6-16)19(23)21-18-12-22-10-9-14(18)11-22/h1-8,14,18H,9-12,20H2,(H,21,23)/t14-,18?/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 YIILYQCQTUQMMQ-PIVQAISJSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 339.14053348 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C19H21N3OS Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 339.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1CN2CC1C(C2)NC(=O)C3=CC=C(C=C3)SC4=CC=C(C=C4)N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1CN2C[C@H]1C(C2)NC(=O)C3=CC=C(C=C3)SC4=CC=C(C=C4)N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 83.7 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 339.14053348 24 2 1 1 0 0 0 0 1 -1