70789451 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 16 16 8 8 8 7 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 2 2 5 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 15 16 17 18 18 18 20 21 22 22 23 23 24 24 26 26 26 27 27 28 28 29 30 31 32 32 32 3 4 6 10 25 29 19 11 33 19 25 41 20 25 21 30 13 14 12 21 19 22 16 34 17 35 16 17 26 36 37 20 23 27 29 38 30 39 24 40 28 32 42 43 44 31 45 31 46 47 48 49 50 51 52 2 2 1 1 1 1 2 1 1 1 1 1 1 2 2 1 2 1 2 1 1 1 1 1 2 1 2 1 1 1 1 1 1 2 2 1 2 1 2 1 1 1 1 1 1 1 1 2 1 1 1 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 10.8964 6.4617 10.3964 11.3964 8.2983 10.0303 7.4323 5.6527 10.8964 11.7624 10.0303 9.1643 12.6284 11.7624 13.4944 13.4944 12.6284 3.989 8.2983 4.9836 10.8964 9.1643 3.5823 2.5878 6.5662 14.3605 3.4013 2 5.4836 10.0303 2.4067 2.181 9.4934 12.6284 11.2255 14.0314 12.6284 11.4333 8.6274 3.9467 7.4323 14.6705 14.8974 14.0505 3.6534 1.3834 5.2314 10.0303 2.0423 1.6146 1.9289 2.7474 0.75 0.2445 1.616 -0.116 0.25 0.25 -1.25 -1.1567 -2.25 1.25 -0.75 -1.25 0.75 2.25 2.25 1.25 2.75 -0.5181 -0.75 -0.4136 -1.25 -2.25 -1.4317 -1.5362 -0.75 2.75 0.2909 -0.7272 0.4524 -2.75 0.1864 -2.4497 0.56 0.13 2.56 0.94 3.37 -0.94 -2.56 -1.9333 -1.87 2.2131 3.06 3.2869 0.8573 -0.792 1.0188 -3.37 0.688 -2.1976 -3.0161 -2.7019 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 2 2 8 8 9 9 10 10 11 11 12 13 14 15 15 18 18 20 22 23 24 27 28 25 29 20 25 21 30 13 14 12 21 22 16 17 16 17 23 27 29 30 24 28 31 31 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 736 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 7 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BB0006000000000000000000000000001600000003C608000000000000001F400001E04104000000C08C5DE04BFD192C8100AAC0335777470C2F0B9751A3909D83D3874D88860FAE0DD91942188689102C8C9E71480C00E10000200000000002000040000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[4-(m-tolyl)thiazol-2-yl]-3-(p-tolylsulfonylamino)pyridine-4-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[(4-methylphenyl)sulfonylamino]-N-[4-(3-methylphenyl)-2-thiazolyl]-4-pyridinecarboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[(4-methylphenyl)sulfonylamino]-<I>N</I>-[4-(3-methylphenyl)-1,3-thiazol-2-yl]pyridine-4-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[(4-methylphenyl)sulfonylamino]-N-[4-(3-methylphenyl)-1,3-thiazol-2-yl]pyridine-4-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[(4-methylphenyl)sulfonylamino]-N-[4-(3-methylphenyl)-1,3-thiazol-2-yl]pyridine-4-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[4-(m-tolyl)thiazol-2-yl]-3-(tosylamino)isonicotinamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C23H20N4O3S2/c1-15-6-8-18(9-7-15)32(29,30)27-20-13-24-11-10-19(20)22(28)26-23-25-21(14-31-23)17-5-3-4-16(2)12-17/h3-14,27H,1-2H3,(H,25,26,28) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 ZNAZEJVOGWEZCI-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 464.09768286 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C23H20N4O3S2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 464.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC=C(C=C1)S(=O)(=O)NC2=C(C=CN=C2)C(=O)NC3=NC(=CS3)C4=CC=CC(=C4)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC=C(C=C1)S(=O)(=O)NC2=C(C=CN=C2)C(=O)NC3=NC(=CS3)C4=CC=CC(=C4)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 138 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 464.09768286 32 0 0 0 0 0 0 0 1 -1