50789407 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 60 61 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 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 1 1 2 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 9 11 11 12 12 12 13 13 13 14 15 15 15 16 17 17 18 18 18 20 20 21 22 23 23 24 24 25 25 26 26 27 28 29 29 30 31 32 32 32 33 33 33 21 30 19 31 10 11 41 8 19 42 10 14 26 31 56 12 18 34 10 13 35 36 14 16 21 37 38 17 39 40 20 16 19 22 43 23 24 44 45 46 22 47 25 48 27 49 28 50 29 51 27 28 52 53 30 54 55 32 33 57 58 59 60 61 1 1 2 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 2 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 8 5 12 18 34 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 59 60 61 2.6691 7.0468 16.6747 10.5911 6.1808 10.5911 16.6747 5.3147 12.1747 11.1747 9.6448 4.4487 12.6747 9.6448 7.9128 8.7788 13.6747 5.3147 7.0468 8.7788 3.5827 7.9128 14.1747 14.1747 3.4782 15.6747 15.1747 15.1747 2.5 2 17.1747 18.1747 18.6747 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 18.7573 18.067 18.1377 18.9847 19.2116 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 -0.6682 2.1978 1.1978 -0.8022 1.1978 -0.3022 0.1978 -1.5342 2.1923 -0.6682 0.1978 -1.5342 2.4003 1.5342 -1.5342 -1.5342 -2.4003 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 -1.3222 -0.9236 -2.7102 -2.9372 -2.0903 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 11 11 14 15 15 17 17 20 21 23 24 25 26 26 29 21 30 10 11 10 14 18 14 16 20 16 22 23 24 22 25 27 28 29 27 28 30 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 651 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 9 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 N-[2-(2-furyl)-1-methyl-ethyl]-2-[2-[4-(propanoylamino)phenyl]ethyl]-3H-benzimidazole-5-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[1-(2-furanyl)propan-2-yl]-2-[2-[4-(1-oxopropylamino)phenyl]ethyl]-3H-benzimidazole-5-carboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-[1-(furan-2-yl)propan-2-yl]-2-[2-[4-(propanoylamino)phenyl]ethyl]-3<I>H</I>-benzimidazole-5-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[1-(furan-2-yl)propan-2-yl]-2-[2-[4-(propanoylamino)phenyl]ethyl]-3H-benzimidazole-5-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[1-(furan-2-yl)propan-2-yl]-2-[2-[4-(propanoylamino)phenyl]ethyl]-3H-benzimidazole-5-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[2-(2-furyl)-1-methyl-ethyl]-2-[2-(4-propionamidophenyl)ethyl]-3H-benzimidazole-5-carboxamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C26H28N4O3/c1-3-25(31)28-20-10-6-18(7-11-20)8-13-24-29-22-12-9-19(16-23(22)30-24)26(32)27-17(2)15-21-5-4-14-33-21/h4-7,9-12,14,16-17H,3,8,13,15H2,1-2H3,(H,27,32)(H,28,31)(H,29,30) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 SHEGRWCGAHNUGB-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 444.21614077 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C26H28N4O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 444.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCC(=O)NC1=CC=C(C=C1)CCC2=NC3=C(N2)C=C(C=C3)C(=O)NC(C)CC4=CC=CO4 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCC(=O)NC1=CC=C(C=C1)CCC2=NC3=C(N2)C=C(C=C3)C(=O)NC(C)CC4=CC=CO4 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 2021.05.07 444.21614077 33 1 0 1 0 0 0 0 1 -1