52907912 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 16 8 8 8 8 8 7 7 7 7 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 4 5 5 6 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 16 16 16 17 18 20 21 21 22 22 23 23 24 24 25 25 26 2 3 7 16 15 18 19 20 11 12 13 14 15 17 19 19 20 39 13 27 28 14 29 30 31 32 33 34 17 35 36 37 18 38 21 22 23 24 40 25 41 26 42 26 43 44 2 2 1 1 2 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 2 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 3 2 4 2.134 5.4487 6.9378 3 3 3.9706 5.3554 2.134 3.866 2.134 3.866 3 3 3.866 4.7796 4.9487 6.35 6.7567 7.7512 6.1689 8.158 6.5756 7.5702 1.5234 1.9219 4.0781 4.4766 1.9219 1.5234 4.4766 4.0781 2.38 3 3.62 4.9085 4.991 8.1156 5.5523 8.7746 6.2112 7.8224 -4.2306 -4.2306 -4.2306 0.2694 0.6058 1.6809 -3.2306 -1.2306 1.2639 2.3854 -2.7306 -2.7306 -1.7306 -1.7306 -0.2306 -5.2306 0.2694 -0.1373 1.4719 2.4899 3.4035 3.508 4.2125 4.4216 5.126 5.2306 -2.6229 -3.3132 -3.3132 -2.6229 -1.148 -1.8382 -1.8382 -1.148 -5.2306 -5.8506 -5.2306 -0.7438 2.887 3.0064 4.1477 4.4864 5.6276 5.797 8 8 8 8 8 8 8 8 8 8 8 5 5 9 9 17 21 21 22 23 24 25 18 19 17 19 18 22 23 24 25 26 26 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 621 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 7 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 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07BB8004000000000000000000000000001600000003C400000000000000001C000001E04104000000C08E19E06B39493C81442A8032D72F4748288292F62200988019D24C98E603E8C9D319D21686AA7229889A71888008E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[4-(4-methylsulfonylpiperazine-1-carbonyl)oxazol-2-yl]benzamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[4-[(4-methylsulfonyl-1-piperazinyl)-oxomethyl]-2-oxazolyl]benzamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 <I>N</I>-[4-(4-methylsulfonylpiperazine-1-carbonyl)-1,3-oxazol-2-yl]benzamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[4-(4-methylsulfonylpiperazine-1-carbonyl)-1,3-oxazol-2-yl]benzamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[4-(4-methylsulfonylpiperazin-1-yl)carbonyl-1,3-oxazol-2-yl]benzamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[4-(4-mesylpiperazine-1-carbonyl)oxazol-2-yl]benzamide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C16H18N4O5S/c1-26(23,24)20-9-7-19(8-10-20)15(22)13-11-25-16(17-13)18-14(21)12-5-3-2-4-6-12/h2-6,11H,7-10H2,1H3,(H,17,18,21) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 NDVZNRHPFMLRNK-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 0.4 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 378.09979086 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C16H18N4O5S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 378.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CS(=O)(=O)N1CCN(CC1)C(=O)C2=COC(=N2)NC(=O)C3=CC=CC=C3 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CS(=O)(=O)N1CCN(CC1)C(=O)C2=COC(=N2)NC(=O)C3=CC=CC=C3 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 121 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 378.09979086 26 0 0 0 0 0 0 0 1 -1