53383230 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 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 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 4 4 5 5 5 6 6 7 7 7 8 8 8 10 11 11 12 13 14 14 14 15 15 15 16 16 16 17 17 18 19 19 20 20 21 22 22 23 23 24 24 25 26 26 27 27 28 28 29 30 30 31 32 32 32 18 29 10 21 9 7 11 12 8 9 34 12 13 9 10 33 14 15 16 17 13 20 18 22 35 36 37 38 39 40 41 42 43 19 44 24 21 26 23 45 27 25 46 25 47 28 48 49 30 50 31 51 29 32 52 31 53 54 55 56 57 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 2 1 1 2 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 7 4 9 10 33 3 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 7.2709 3.5618 6.8648 4.9078 6.5076 4.9078 5.2184 7.4861 6.1969 4.5506 3.9615 5.4914 3.9615 8.4646 7.2799 7.6923 4.7598 6.3574 3.901 3.0955 3.1567 3.0955 2.2295 6.4619 2.2295 3.6948 2.2062 7.4401 7.9401 2.7443 2 7.8468 5.6325 6.0935 8.5924 9.0713 8.3367 7.8866 7.152 6.6732 7.0856 7.8202 8.299 5.327 3.0955 3.0955 1.6926 6.0012 1.6926 4.1563 1.7448 8.5567 2.6164 1.4107 7.2804 8.099 8.4132 -1.4159 1.0738 -0.1055 -0.5179 1.5893 -2.1274 0.4326 1.7956 0.6388 1.1769 -0.8227 -1.3227 -1.8227 2.0018 2.7741 0.817 2.1487 -1.8227 2.6495 -0.3227 1.9816 -2.3227 -0.8227 -2.8172 -1.8227 3.628 2.2923 -3.0251 -2.1591 3.9386 3.2708 -3.9386 -0.0289 2.0508 1.3951 2.1296 2.6084 2.9019 3.3807 2.6462 0.6892 0.2104 0.9449 2.3989 0.2973 -2.9427 -0.5127 -3.232 -2.1327 4.042 1.8782 -2.0943 4.5453 3.4634 -4.1908 -4.505 -3.6865 8 8 8 8 8 8 8 8 3 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 2 2 4 4 6 6 7 10 11 11 13 17 18 19 19 20 21 22 23 24 26 27 28 30 18 29 10 21 11 12 12 13 9 17 13 20 22 19 24 21 26 23 27 25 25 28 30 31 29 31 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 683 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 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 00000371E07B300040000000000000000000000000016244800030600000000000005801FE00001E04100000000CACC5DF04B3D7F7CC1448AC03A77274008388AD253AB049D839BE7CD88E6EBEECBDBB973928EEF413F8E9A798D9A39E00000000000800200000000000100040000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(benzofuran-2-yl)-N-tert-butyl-2-[2-(4-methyl-2-thienyl)benzimidazol-1-yl]acetamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(2-benzofuranyl)-N-tert-butyl-2-[2-(4-methyl-2-thiophenyl)-1-benzimidazolyl]acetamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(1-benzofuran-2-yl)-<I>N</I>-<I>tert</I>-butyl-2-[2-(4-methylthiophen-2-yl)benzimidazol-1-yl]acetamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(1-benzofuran-2-yl)-N-tert-butyl-2-[2-(4-methylthiophen-2-yl)benzimidazol-1-yl]acetamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(1-benzofuran-2-yl)-N-tert-butyl-2-[2-(4-methylthiophen-2-yl)benzimidazol-1-yl]ethanamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(benzofuran-2-yl)-N-tert-butyl-2-[2-(4-methyl-2-thienyl)benzimidazol-1-yl]acetamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C26H25N3O2S/c1-16-13-22(32-15-16)24-27-18-10-6-7-11-19(18)29(24)23(25(30)28-26(2,3)4)21-14-17-9-5-8-12-20(17)31-21/h5-15,23H,1-4H3,(H,28,30) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 WBCFCBIAAJQAMF-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 5.7 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 443.16674822 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C26H25N3O2S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 443.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CSC(=C1)C2=NC3=CC=CC=C3N2C(C4=CC5=CC=CC=C5O4)C(=O)NC(C)(C)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CSC(=C1)C2=NC3=CC=CC=C3N2C(C4=CC5=CC=CC=C5O4)C(=O)NC(C)(C)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 88.3 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 443.16674822 32 1 0 1 0 0 0 0 1 -1