69738073 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 16 8 7 7 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 2 3 3 3 4 4 4 5 5 5 5 6 6 7 7 7 8 8 8 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 24 18 19 12 6 10 11 9 12 37 6 7 8 25 26 27 9 28 29 10 30 31 11 32 33 34 35 36 13 14 15 16 38 17 39 18 40 18 41 20 21 22 42 23 43 24 44 24 45 46 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 1 5 6 8 7 25 2 1 9 4 11 7 32 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 4.4718 8.4042 12.2452 8.9966 11.9864 11.5086 10.7653 13.3853 9.9363 13.6441 10.2119 8.2305 7.2909 6.5248 7.1172 5.5851 6.1775 5.4115 3.7057 2.766 3.8794 2 3.1133 2.1736 11.7664 11.8264 10.8954 10.3595 11.182 13.1904 13.9793 9.4828 14.2381 13.839 10.2069 9.5976 8.8889 6.6325 7.5922 5.1102 6.0699 2.6584 4.462 1.4174 3.221 1.6987 -1.5108 0.8421 0.8289 -0.7855 -0.137 1.8115 -1.0027 -0.6458 -0.4435 0.3201 0.5178 -0.1427 -0.4847 0.1581 -1.4695 -0.1839 -1.8115 -1.1688 -0.868 -1.21 0.1168 -0.5672 0.7596 0.4176 -0.958 2.3439 1.9035 -1.4714 -1.4618 -1.2344 -0.8236 -0.0206 0.1423 0.9087 1.1378 0.6016 -1.3961 0.7687 -1.868 0.2146 -2.4221 -1.8206 0.3289 -0.7793 1.3702 0.8161 6 5 8 8 8 8 8 8 8 8 8 8 8 8 5 9 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 2021.05.07 429 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1 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 00000371E07B20004000000000000000000000000001600000003C6080000580000000014000001E04100000000D28C1D804300183C000088802215210008200002408100888990804C8086032A09511942108609600A889871888008E10000000000000002000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[(3R,5S)-1-azabicyclo[3.2.1]octan-3-yl]-4-phenylsulfanyl-benzamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[(3R,5S)-1-azabicyclo[3.2.1]octan-3-yl]-4-(phenylthio)benzamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-[(3<I>R</I>,5<I>S</I>)-1-azabicyclo[3.2.1]octan-3-yl]-4-phenylsulfanylbenzamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[(3R,5S)-1-azabicyclo[3.2.1]octan-3-yl]-4-phenylsulfanylbenzamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[(3R,5S)-1-azabicyclo[3.2.1]octan-3-yl]-4-phenylsulfanyl-benzamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[(3R,5S)-1-azabicyclo[3.2.1]octan-3-yl]-4-(phenylthio)benzamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C20H22N2OS/c23-20(21-17-12-15-10-11-22(13-15)14-17)16-6-8-19(9-7-16)24-18-4-2-1-3-5-18/h1-9,15,17H,10-14H2,(H,21,23)/t15-,17+/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 NQWTVRDAFLWWGA-DOTOQJQBSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 338.14528450 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C20H22N2OS Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 338.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1CN2CC1CC(C2)NC(=O)C3=CC=C(C=C3)SC4=CC=CC=C4 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1CN2C[C@@H]1C[C@H](C2)NC(=O)C3=CC=C(C=C3)SC4=CC=CC=C4 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 57.6 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 338.14528450 24 2 2 0 0 0 0 0 1 -1