16193343 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 54 55 56 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 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 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 14 14 15 16 17 18 18 19 19 20 20 21 21 23 23 24 24 25 25 25 26 27 28 28 29 29 30 26 16 18 17 22 8 10 13 11 17 42 15 22 25 9 31 32 11 33 34 12 35 36 37 38 19 20 39 40 41 15 16 23 24 21 18 43 44 28 46 29 47 22 45 26 48 27 49 50 51 52 27 53 30 54 30 55 56 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 2 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 2 1 1 1 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 54 55 56 2 5.5301 5.5301 7.2622 8.9942 7.2622 5.5301 8.1282 8.1282 8.9942 7.2622 9.8602 9.8602 4.6641 4.6641 5.5301 6.3961 6.3961 10.7263 9.8602 6.3961 6.3961 3.7702 3.7702 5.5301 2.8641 2.8641 11.5923 10.7263 11.5923 7.9162 7.5176 8.3402 8.7388 8.7822 8.3836 7.0501 6.6516 9.5502 10.3972 10.1703 7.7991 6.6082 7.0067 6.9331 10.7263 9.3233 3.7773 3.7773 4.9101 5.5301 6.1501 2.3284 12.1292 10.7263 12.1292 -2.9758 -2 0 -5 3 0 -5 2.5 1.5 4 1 4.5 2.5 -3.5 -4.5 -3 -0.5 -1.5 4 5.5 -3.5 -4.5 -2.9653 -5.0347 -6 -3.4792 -4.5208 4.5 6 5.5 3.0826 2.3923 0.9174 1.6077 4.5826 3.8923 1.5826 0.8923 1.9631 2.19 3.0369 -0.31 -2.0826 -1.3923 -3.19 3.38 5.81 -2.3454 -5.6546 -6 -6.62 -6 -4.8329 4.19 6.62 5.81 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 7 7 12 12 14 14 14 15 16 19 20 21 23 24 26 28 29 15 22 19 20 15 16 23 24 21 28 29 22 26 27 27 30 30 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 624 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 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 9 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B3000440000000000000000000000000000000000306080000000000000814000001E06100000000C0AC5D824B2C083C000088802255250008200002107100888800866C8082022E1D391842008609600E8C9071080000E00004020000200000000804000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[3-[benzyl(methyl)amino]propyl]-2-[(6-chloro-1-methyl-2-oxo-4-quinolyl)sulfanyl]acetamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[(6-chloro-1-methyl-2-oxo-4-quinolinyl)thio]-N-[3-[methyl-(phenylmethyl)amino]propyl]acetamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 <I>N</I>-[3-[benzyl(methyl)amino]propyl]-2-(6-chloro-1-methyl-2-oxoquinolin-4-yl)sulfanylacetamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[3-[benzyl(methyl)amino]propyl]-2-(6-chloro-1-methyl-2-oxoquinolin-4-yl)sulfanylacetamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(6-chloranyl-1-methyl-2-oxidanylidene-quinolin-4-yl)sulfanyl-N-[3-[methyl-(phenylmethyl)amino]propyl]ethanamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[3-[benzyl(methyl)amino]propyl]-2-[(6-chloro-2-keto-1-methyl-4-quinolyl)thio]acetamide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C23H26ClN3O2S/c1-26(15-17-7-4-3-5-8-17)12-6-11-25-22(28)16-30-21-14-23(29)27(2)20-10-9-18(24)13-19(20)21/h3-5,7-10,13-14H,6,11-12,15-16H2,1-2H3,(H,25,28) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 NOWWAJANJXDNIM-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.6 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 443.1434259 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C23H26ClN3O2S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 444.0 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CN1C2=C(C=C(C=C2)Cl)C(=CC1=O)SCC(=O)NCCCN(C)CC3=CC=CC=C3 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CN1C2=C(C=C(C=C2)Cl)C(=CC1=O)SCC(=O)NCCCN(C)CC3=CC=CC=C3 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 78 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 443.1434259 30 0 0 0 0 0 0 0 1 -1