50789480 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 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 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 1 2 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 9 11 11 11 12 12 13 13 13 14 15 15 15 16 17 17 17 18 18 20 21 21 22 23 23 24 24 25 25 26 26 27 27 29 29 30 31 32 32 32 20 30 19 31 10 12 40 8 19 41 10 14 28 31 55 11 17 33 10 13 34 35 20 36 37 14 16 18 38 39 21 16 19 22 42 43 44 45 23 24 25 22 46 47 26 48 27 49 29 50 28 51 28 52 30 53 54 32 56 57 58 1 1 2 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 2 1 2 2 1 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 8 5 11 17 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 58 2.6691 7.0468 16.6747 10.5911 6.1808 10.5911 16.6747 5.3147 12.1747 11.1747 4.4487 9.6448 12.6747 9.6448 7.9128 8.7788 5.3147 13.6747 7.0468 3.5827 8.7788 7.9128 14.1747 14.1747 3.4782 15.1747 15.1747 15.6747 2.5 2 17.1747 18.1747 5.3147 12.7573 12.067 4.0502 4.8472 12.0921 12.7823 10.7837 6.1808 8.7788 5.9347 5.3147 4.6947 8.7788 7.3759 13.8647 13.8647 3.9389 15.4847 15.4847 2.2478 1.3834 16.9847 18.1747 18.7947 18.1747 0.7911 2.1978 -2.4003 1.0026 0.6978 -0.6069 -0.6682 1.1978 0.1978 0.1978 0.6978 0.6978 -0.6682 -0.3022 0.6978 1.1978 2.1978 -0.6682 1.1978 1.1978 -0.8022 -0.3022 0.1978 -1.5342 2.1923 0.1978 -1.5342 -0.6682 2.4003 1.5342 -1.5342 -1.5342 0.5778 0.4099 0.8084 0.2229 0.2229 -0.8803 -1.2788 1.5919 0.0778 1.8178 2.1978 2.8178 2.1978 -1.4222 -0.6122 0.7348 -2.0712 2.6072 0.7348 -2.0712 2.9666 1.4694 -0.1313 -2.1542 -1.5342 -0.9142 8 8 8 8 8 8 3 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 4 4 6 6 8 12 12 14 15 15 18 18 20 21 23 24 25 26 27 29 20 30 10 12 10 14 17 14 16 21 16 22 23 24 25 22 26 27 29 28 28 30 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 637 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 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BB00000000000000000000000000000016240000030600000000000005801FC00001E00100000000C2CE19F0633D4B6C99440A803AF72F40082882DA532A00999A13E7CD88C6EBAC4BD9B963928EED613C8E9A79CC9A09E08000040000000201000008000000040000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[2-(4-acetamidophenyl)ethyl]-N-[2-(2-furyl)-1-methyl-ethyl]-3H-benzimidazole-5-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[2-(4-acetamidophenyl)ethyl]-N-[1-(2-furanyl)propan-2-yl]-3H-benzimidazole-5-carboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[2-(4-acetamidophenyl)ethyl]-<I>N</I>-[1-(furan-2-yl)propan-2-yl]-3<I>H</I>-benzimidazole-5-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[2-(4-acetamidophenyl)ethyl]-N-[1-(furan-2-yl)propan-2-yl]-3H-benzimidazole-5-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[2-(4-acetamidophenyl)ethyl]-N-[1-(furan-2-yl)propan-2-yl]-3H-benzimidazole-5-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[2-(4-acetamidophenyl)ethyl]-N-[2-(2-furyl)-1-methyl-ethyl]-3H-benzimidazole-5-carboxamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C25H26N4O3/c1-16(14-21-4-3-13-32-21)26-25(31)19-8-11-22-23(15-19)29-24(28-22)12-7-18-5-9-20(10-6-18)27-17(2)30/h3-6,8-11,13,15-16H,7,12,14H2,1-2H3,(H,26,31)(H,27,30)(H,28,29) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 YNLGERVNWAHYNI-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.7 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 430.20049070 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C25H26N4O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 430.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(CC1=CC=CO1)NC(=O)C2=CC3=C(C=C2)N=C(N3)CCC4=CC=C(C=C4)NC(=O)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(CC1=CC=CO1)NC(=O)C2=CC3=C(C=C2)N=C(N3)CCC4=CC=C(C=C4)NC(=O)C 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 2021.05.07 430.20049070 32 1 0 1 0 0 0 0 1 -1