46994776 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 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 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 10 11 12 12 12 13 14 14 15 15 16 16 17 17 18 19 19 20 20 21 21 22 23 24 24 24 26 27 27 28 28 28 29 13 26 29 25 9 10 31 8 13 32 9 11 21 25 44 9 12 30 11 14 16 33 34 35 15 17 36 19 20 18 37 18 38 39 22 40 23 41 22 23 42 43 25 26 27 28 29 45 46 47 48 49 2 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 2 1 2 1 1 1 1 2 1 1 2 1 1 1 1 1 8 5 9 12 30 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 8.2619 11.5983 11.2619 4.6783 6.7619 4.6783 9.7619 6.2619 5.2619 3.732 3.732 6.7619 7.7619 2.866 8.2619 2.866 2 2 9.2619 7.7619 9.2619 9.7619 8.2619 11.2619 10.7619 10.8551 12.2564 9.877 12.4643 5.9519 4.8709 6.4519 7.2988 7.0719 6.2249 2.866 2.866 1.4631 1.4631 9.5719 7.1419 10.3819 7.9519 9.4519 12.6713 9.7481 9.2705 10.0059 13.0307 2.6924 -4.0864 -0.7717 3.4971 1.8264 1.8876 -1.6377 2.6924 2.6924 3.1924 2.1924 3.5584 1.8264 3.6924 0.9603 1.6924 3.1924 2.1924 0.9603 0.0943 -0.7717 0.0943 -0.7717 -2.5038 -1.6377 -3.4173 -2.6083 -3.6252 -3.5864 2.1554 4.0864 1.2894 3.2484 4.0954 3.8684 4.3124 1.0724 3.5024 1.8824 1.4973 0.0943 0.0943 -1.3086 -2.1747 -2.1475 -3.0188 -3.7541 -4.2317 -3.8386 8 8 8 8 8 8 3 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 2 2 4 4 6 6 8 10 10 11 14 15 15 16 17 19 20 21 21 24 24 27 26 29 9 10 9 11 12 11 14 16 17 19 20 18 18 22 23 22 23 26 27 29 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 593 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 3 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 00000371E07BB00000000000000000000000000000016240000030600000000000005801FC00001E00100000000C2CE19F0633D4B6C99440A803AF72F40082882DA532A00999A13E7CD88C6EBECCBD9B963968EEF613C8E9A7BF89009E08000000000000201000000000000040000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[4-[1-(1H-benzimidazol-2-yl)ethylcarbamoyl]phenyl]-2-methyl-furan-3-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[4-[[1-(1H-benzimidazol-2-yl)ethylamino]-oxomethyl]phenyl]-2-methyl-3-furancarboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-[4-[1-(1<I>H</I>-benzimidazol-2-yl)ethylcarbamoyl]phenyl]-2-methylfuran-3-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[4-[1-(1H-benzimidazol-2-yl)ethylcarbamoyl]phenyl]-2-methylfuran-3-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[4-[1-(1H-benzimidazol-2-yl)ethylcarbamoyl]phenyl]-2-methyl-furan-3-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[4-[1-(1H-benzimidazol-2-yl)ethylcarbamoyl]phenyl]-2-methyl-3-furamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C22H20N4O3/c1-13(20-25-18-5-3-4-6-19(18)26-20)23-21(27)15-7-9-16(10-8-15)24-22(28)17-11-12-29-14(17)2/h3-13H,1-2H3,(H,23,27)(H,24,28)(H,25,26) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 SQAQXXPYBSJHMH-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 388.15354051 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C22H20N4O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 388.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=C(C=CO1)C(=O)NC2=CC=C(C=C2)C(=O)NC(C)C3=NC4=CC=CC=C4N3 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=C(C=CO1)C(=O)NC2=CC=C(C=C2)C(=O)NC(C)C3=NC4=CC=CC=C4N3 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 100 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 388.15354051 29 1 0 1 0 0 0 0 1 -1