49791415 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 8 8 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 2 2 5 6 6 6 7 7 8 8 8 9 10 10 10 11 11 12 13 14 15 15 16 16 17 18 18 19 19 20 20 21 22 23 23 24 24 25 26 26 27 28 29 29 29 30 30 30 31 31 31 3 4 20 29 25 31 27 9 11 12 9 17 13 27 37 13 12 14 15 16 17 32 14 33 18 19 23 24 34 21 35 22 36 21 22 38 39 25 40 26 41 28 28 42 30 43 44 45 46 47 48 49 50 51 52 2 2 1 1 1 1 2 1 1 1 2 1 1 1 1 1 2 1 1 1 2 1 2 1 2 1 2 1 1 1 1 2 1 2 1 1 1 1 1 2 1 2 1 1 1 1 1 1 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 2.866 11.5867 2.366 3.366 5.4641 8.0622 9.0084 7.1962 8.0622 6.3301 9.0084 7.1962 7.1962 6.3301 5.4641 9.3191 9.592 5.4641 4.5981 3.732 4.5981 3.732 10.2976 8.6512 10.6082 8.9619 6.3301 9.9404 2 6.3301 11.8974 7.1962 5.7932 10.212 6.001 4.5981 7.7331 4.5981 3.1951 10.7116 8.0445 8.5478 10.133 2.31 1.4631 1.69 5.7101 6.3301 6.9501 12.4867 12.09 11.3081 2.2156 2.8338 1.3496 3.0817 -2.2844 0.2156 -1.0891 -2.2844 -0.7844 0.2156 0.5204 0.7156 -1.2844 -0.7844 0.7156 1.4709 -0.2844 1.7156 0.2156 1.7156 2.2156 0.7156 1.6771 2.2152 2.6276 3.1657 -2.7844 3.3719 2.7156 -3.7844 3.7844 1.3356 -1.0944 -0.2844 2.0256 -0.4044 -2.5944 2.8356 0.4056 1.2156 2.0873 3.6272 3.9612 3.2526 3.0256 2.1787 -3.7844 -4.4044 -3.7844 3.5918 4.3737 3.977 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 6 6 6 7 7 9 10 10 11 13 15 15 16 16 18 19 20 20 23 24 25 26 9 11 12 9 17 13 12 14 17 14 18 19 23 24 21 22 21 22 25 26 28 28 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 732 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B38004000000000000000000000000001600000003C608000000000005801F400001E04100000000C0CC1DF06BFF79FCC1C0AA80337777470C2882D313AB009D8383E7C988C6EE2E4B99B9430286CD413C8E827B0D0F20E90000100000000002000020000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[3-(3-methoxyphenyl)-6-(4-methylsulfonylphenyl)imidazo[1,2-a]pyridin-8-yl]acetamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[3-(3-methoxyphenyl)-6-(4-methylsulfonylphenyl)-8-imidazo[1,2-a]pyridinyl]acetamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-[3-(3-methoxyphenyl)-6-(4-methylsulfonylphenyl)imidazo[1,2-a]pyridin-8-yl]acetamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[3-(3-methoxyphenyl)-6-(4-methylsulfonylphenyl)imidazo[1,2-a]pyridin-8-yl]acetamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[3-(3-methoxyphenyl)-6-(4-methylsulfonylphenyl)imidazo[1,2-a]pyridin-8-yl]ethanamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[6-(4-mesylphenyl)-3-(3-methoxyphenyl)imidazo[1,2-a]pyridin-8-yl]acetamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C23H21N3O4S/c1-15(27)25-21-12-18(16-7-9-20(10-8-16)31(3,28)29)14-26-22(13-24-23(21)26)17-5-4-6-19(11-17)30-2/h4-14H,1-3H3,(H,25,27) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 YSXZLANAZHAUTI-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 435.12527733 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C23H21N3O4S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 435.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(=O)NC1=CC(=CN2C1=NC=C2C3=CC(=CC=C3)OC)C4=CC=C(C=C4)S(=O)(=O)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(=O)NC1=CC(=CN2C1=NC=C2C3=CC(=CC=C3)OC)C4=CC=C(C=C4)S(=O)(=O)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 98.2 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 435.12527733 31 0 0 0 0 0 0 0 1 -1