70789417 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 57 58 59 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 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 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 16 16 17 17 17 18 19 20 21 21 22 22 23 23 24 25 27 28 28 30 30 30 31 32 32 33 33 34 35 35 36 36 37 3 4 6 10 29 31 26 11 38 26 29 49 20 29 27 34 13 14 12 27 26 28 18 39 19 40 20 22 23 21 24 25 18 19 30 41 42 31 32 33 24 43 25 44 45 46 47 34 48 50 51 52 53 35 54 36 55 56 37 57 37 58 59 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 1 2 1 1 2 1 2 1 1 1 1 2 2 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 2 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 57 58 59 13.8799 9.4453 13.3799 14.3799 11.2819 13.0139 10.4158 8.6363 13.8799 14.746 13.0139 12.1479 14.746 15.612 6.9726 4.9836 16.478 15.612 16.478 7.9671 3.989 6.5659 6.3848 5.5714 5.3903 11.2819 13.8799 12.1479 9.5498 17.344 8.4671 3.5823 3.4013 13.0139 2.5878 2.4067 2 12.477 14.209 15.612 15.612 17.0149 6.9303 6.637 5.3192 5.0259 14.4169 11.6109 10.4158 17.654 17.881 17.034 8.215 3.9467 3.6534 13.0139 2.3356 2.0423 1.3834 0.75 0.2445 1.616 -0.116 0.25 0.25 -1.25 -1.1567 -2.25 1.25 -0.75 -1.25 2.25 0.75 -0.5181 -0.7272 2.25 2.75 1.25 -0.4136 -0.8317 -1.4317 0.2909 -1.5362 0.1864 -0.75 -1.25 -2.25 -0.75 2.75 0.4524 -1.7452 -0.0227 -2.75 -1.8498 -0.1272 -1.0408 0.56 2.56 0.13 3.37 0.94 -1.9333 0.8573 -2.1026 0.688 -0.94 -2.56 -1.87 2.2131 3.06 3.2869 1.0188 -2.2468 0.5437 -3.37 -2.4162 0.3744 -1.1056 8 8 8 8 8 8 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 16 16 17 17 20 21 21 22 23 28 32 33 35 36 29 31 20 29 27 34 13 14 12 27 28 18 19 22 23 24 25 18 19 31 32 33 24 25 34 35 36 37 37 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 844 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 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BB0006000000000000000000000000001600000003C60C100000000000001F400001E04104000000C08C5DE04BFD192C8100AAC0335777470C2F0B9751A3909D83D3874D88860FAE0DD91942188689102C8C9E71480C00ED000000000000000A000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[4-(4-phenylphenyl)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-(4-phenylphenyl)-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-(4-phenylphenyl)-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-(4-phenylphenyl)-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-(4-phenylphenyl)-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-(4-phenylphenyl)thiazol-2-yl]-3-(tosylamino)isonicotinamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C28H22N4O3S2/c1-19-7-13-23(14-8-19)37(34,35)32-25-17-29-16-15-24(25)27(33)31-28-30-26(18-36-28)22-11-9-21(10-12-22)20-5-3-2-4-6-20/h2-18,32H,1H3,(H,30,31,33) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 XWJDOUMQQBXBHA-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 5.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 526.11333292 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C28H22N4O3S2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 526.6 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=C(C=C4)C5=CC=CC=C5 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=C(C=C4)C5=CC=CC=C5 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 2021.05.07 526.11333292 37 0 0 0 0 0 0 0 1 -1