24687160 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 17 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 2 2 3 3 4 5 5 5 6 6 6 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 16 17 17 18 18 19 19 20 21 22 22 23 23 24 25 25 26 27 27 28 28 29 24 29 14 15 16 8 10 11 9 16 46 20 21 9 12 13 30 31 14 32 33 15 34 35 36 37 38 39 40 41 42 43 44 45 17 18 19 20 22 21 47 23 24 25 48 26 49 27 26 50 51 28 52 29 53 1 1 1 1 1 2 1 1 1 1 1 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 2 1 2 1 1 2 1 1 1 1 1 2 2 1 1 1 1 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 7.8875 6.5026 8.9962 3.8 7.2641 5.5321 4.666 6.3981 5.5321 7.2641 8.1301 5.8981 6.8981 8.1301 8.9962 4.666 4.666 3.8 5.5321 3.8 5.5321 2.9061 2.9061 6.3981 2 2 7.3116 7.9808 7.4808 5.32 4.9215 7.0521 6.6535 7.7316 8.5287 6.435 5.5881 5.3612 6.3612 7.2081 7.435 8.5287 7.7316 9.2082 9.6067 6.069 6.069 2.9132 2.9132 1.4643 1.4643 7.4405 8.5974 -4.558 -3.4365 4.058 1.058 3.058 1.058 -2.442 2.558 2.058 4.058 2.558 3.424 1.692 4.558 3.058 0.558 -0.442 -0.942 -0.942 -1.942 -1.942 -0.4073 -2.4767 -2.442 -0.9212 -1.9628 -2.0353 -2.7784 -3.6444 2.6406 1.9503 4.6406 3.9503 2.083 2.083 3.734 3.961 3.114 1.382 1.155 2.002 5.0329 5.0329 2.4754 3.1656 0.748 -0.632 0.2126 -3.0966 -0.6091 -2.2749 -1.4288 -2.7136 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 2 2 7 7 17 17 18 18 19 20 22 23 24 25 27 28 24 29 20 21 18 19 20 22 21 23 25 26 27 26 28 29 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 572 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 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 00000371E07B30004400000000000000000000000001200000003C5880000000000000B1FC00001E06100000000C8AE1DE2632C1F3C81408AC03257254008380A0250F304898B93866D80A60F2E19791972108608600F8C9871C88C08E80000000000200000000000000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(5-chloro-2-thienyl)-N-(2-methyl-2-morpholino-propyl)quinoline-4-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(5-chloro-2-thiophenyl)-N-[2-methyl-2-(4-morpholinyl)propyl]-4-quinolinecarboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(5-chlorothiophen-2-yl)-<I>N</I>-(2-methyl-2-morpholin-4-ylpropyl)quinoline-4-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(5-chlorothiophen-2-yl)-N-(2-methyl-2-morpholin-4-ylpropyl)quinoline-4-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(5-chloranylthiophen-2-yl)-N-(2-methyl-2-morpholin-4-yl-propyl)quinoline-4-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(5-chloro-2-thienyl)-N-(2-methyl-2-morpholino-propyl)cinchoninamide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C22H24ClN3O2S/c1-22(2,26-9-11-28-12-10-26)14-24-21(27)16-13-18(19-7-8-20(23)29-19)25-17-6-4-3-5-15(16)17/h3-8,13H,9-12,14H2,1-2H3,(H,24,27) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 QUTRGHGLWLFLHJ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 4.1 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 429.1277759 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C22H24ClN3O2S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 430.0 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(C)(CNC(=O)C1=CC(=NC2=CC=CC=C21)C3=CC=C(S3)Cl)N4CCOCC4 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(C)(CNC(=O)C1=CC(=NC2=CC=CC=C21)C3=CC=C(S3)Cl)N4CCOCC4 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 82.7 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 429.1277759 29 0 0 0 0 0 0 0 1 -1