69736094 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 16 8 7 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 1 2 3 3 3 4 4 4 5 5 5 6 6 6 6 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 14 14 15 15 16 16 17 17 18 18 20 20 21 21 22 22 23 23 24 24 19 20 13 7 11 12 10 13 38 25 47 48 7 8 9 26 27 28 10 29 30 11 31 32 12 33 34 35 36 37 14 15 16 17 39 18 40 19 41 19 42 21 22 23 43 24 44 25 45 25 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 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 8 9 26 1 1 10 4 12 8 33 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 5.6468 9.5792 13.4202 10.1716 2.5826 13.1614 12.6836 11.9403 14.5603 11.1113 14.8191 11.3869 9.4056 8.4659 7.6998 8.2922 6.7601 7.3525 6.5865 4.8807 3.941 5.0544 3.175 4.2884 3.3486 12.9414 13.0014 12.0704 11.5345 12.357 14.3654 15.1543 10.6579 15.4131 15.014 11.3819 10.7726 10.0639 7.8075 8.7672 6.2852 7.2449 3.8334 5.637 2.5924 4.396 2 2.6903 -1.5108 0.8421 0.8289 -0.7855 1.0604 -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 0.8483 1.671 5 5 8 8 8 8 8 8 8 8 8 8 8 8 6 10 14 14 15 16 17 18 20 20 21 22 23 24 26 4 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 2021.10.14 458 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 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B20004000000000000000000000000001600000003C6080000580000000014000001E04100000000D28C1D80430C183C00008880225525000820000240A100888990864C8086032A09591942108609600A8C9871888008E10040000000000002008000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-(4-aminophenyl)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-aminophenyl)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-aminophenyl)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-aminophenyl)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-aminophenyl)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-aminophenyl)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/C20H23N3OS/c21-16-3-7-19(8-4-16)25-18-5-1-15(2-6-18)20(24)22-17-11-14-9-10-23(12-14)13-17/h1-8,14,17H,9-13,21H2,(H,22,24)/t14-,17-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 XLNVQHAUFNGASJ-RHSMWYFYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.2 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 353.15618354 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C20H23N3OS Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 353.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1CN2CC1CC(C2)NC(=O)C3=CC=C(C=C3)SC4=CC=C(C=C4)N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1CN2C[C@H]1C[C@H](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 2021.10.14 83.7 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 353.15618354 25 2 2 0 0 0 0 0 1 -1