69736748 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 51 52 53 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 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 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 7 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 15 15 16 16 17 17 18 18 19 19 21 21 22 22 23 23 24 24 25 26 27 28 28 28 20 21 14 27 8 12 13 11 14 41 24 27 50 8 9 10 29 30 31 11 32 33 12 34 35 13 36 37 38 39 40 15 16 17 18 42 19 43 20 44 20 45 22 23 25 46 26 47 25 26 48 49 28 51 52 53 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 1 1 1 2 1 1 1 2 1 2 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 7 8 9 10 29 1 1 11 5 13 9 36 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 47 48 49 50 51 52 53 6.7699 10.7023 2.5924 14.5433 11.2947 3.7057 14.2845 13.8067 13.0635 15.6834 12.2344 15.9422 12.5101 10.5287 9.589 9.4153 8.823 8.4756 7.8833 7.7096 6.0039 5.0642 6.1775 4.4718 4.2981 5.4115 2.766 2 14.0645 14.1245 13.1935 12.6576 13.4801 15.4885 16.2774 12.1589 16.5362 16.1372 12.505 11.8957 11.1871 9.8903 8.9306 8.368 7.4083 4.9565 6.7601 3.7155 5.5191 3.8134 2.3985 1.525 1.6015 -1.5108 0.8421 -0.2665 0.8289 -0.7855 1.0604 -0.137 1.8115 -1.0027 -0.6458 -0.4435 0.3201 0.5178 -0.1427 -0.4847 -1.4695 0.1581 -1.8115 -0.1839 -1.1688 -0.868 -1.21 0.1168 0.4176 -0.5672 0.7596 0.7184 1.3611 -0.958 2.3439 1.9035 -1.4714 -1.4618 -1.2344 -0.8236 -1.0588 0.1423 0.9087 1.1378 0.6016 -1.3961 -1.868 0.7687 -2.4221 0.2146 -1.8206 0.3289 -0.7793 1.3702 1.671 1.8361 1.7597 0.8862 5 5 8 8 8 8 8 8 8 8 8 8 8 8 7 11 15 15 16 17 18 19 21 21 22 23 24 24 29 5 16 17 18 19 20 20 22 23 25 26 25 26 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 556 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 00000371E07B30004000000000000000000000000001600000003C6080000580000000014000001E04100000000D28C1D80432C183C00008880225525000820000250A100888990864C8086032E09591942108609600E8C9871888008E10040000000000002008000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-(4-acetamidophenyl)sulfanyl-N-[(3R,5R)-1-azabicyclo[3.2.1]octan-3-yl]benzamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[(4-acetamidophenyl)thio]-N-[(3R,5R)-1-azabicyclo[3.2.1]octan-3-yl]benzamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-(4-acetamidophenyl)sulfanyl-<I>N</I>-[(3<I>R</I>,5<I>R</I>)-1-azabicyclo[3.2.1]octan-3-yl]benzamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-(4-acetamidophenyl)sulfanyl-N-[(3R,5R)-1-azabicyclo[3.2.1]octan-3-yl]benzamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-(4-acetamidophenyl)sulfanyl-N-[(3R,5R)-1-azabicyclo[3.2.1]octan-3-yl]benzamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[(4-acetamidophenyl)thio]-N-[(3R,5R)-1-azabicyclo[3.2.1]octan-3-yl]benzamide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C22H25N3O2S/c1-15(26)23-18-4-8-21(9-5-18)28-20-6-2-17(3-7-20)22(27)24-19-12-16-10-11-25(13-16)14-19/h2-9,16,19H,10-14H2,1H3,(H,23,26)(H,24,27)/t16-,19-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 XIUFIYVIIGYSOQ-VQIMIIECSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.1 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 395.16674822 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C22H25N3O2S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 395.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(=O)NC1=CC=C(C=C1)SC2=CC=C(C=C2)C(=O)NC3CC4CCN(C4)C3 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(=O)NC1=CC=C(C=C1)SC2=CC=C(C=C2)C(=O)N[C@@H]3C[C@H]4CCN(C4)C3 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 2021.10.14 395.16674822 28 2 2 0 0 0 0 0 1 -1