70052190 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 62 63 64 65 66 67 68 69 70 71 16 8 8 8 8 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 1 1 1 1 1 1 1 1 1 1 2 3 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 18 18 18 19 20 20 21 21 21 22 22 23 24 24 25 25 25 26 26 27 27 28 29 30 30 31 31 31 32 32 33 20 25 17 19 23 31 28 33 10 12 41 8 19 44 9 10 34 11 35 36 37 38 15 16 39 13 17 40 14 42 43 18 45 46 47 48 49 50 51 52 20 21 53 54 22 55 56 57 58 59 23 24 26 27 60 28 61 62 29 63 29 64 30 65 32 66 67 68 69 33 70 71 1 1 2 2 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 2 1 1 8 7 9 10 34 3 1 12 6 13 17 40 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 62 63 64 65 66 67 68 69 70 71 10.6603 8.9282 3.732 2.866 13.3059 7.1962 5.4641 5.4641 4.5981 6.3301 4.5981 8.0622 8.0622 8.9282 3.732 5.4641 8.9282 8.9282 4.5981 9.7942 9.7942 4.5981 3.732 5.4641 11.5263 3.732 5.4641 12.3923 4.5981 12.4968 2 13.475 13.975 6.001 3.9875 4.386 6.7287 5.9316 4.5981 8.0622 7.1962 7.8501 7.4516 6.001 9.1403 9.5388 4.042 3.1951 3.422 5.7741 6.001 5.1541 8.7162 8.3176 10.1928 9.3957 10.1042 10.3312 9.4842 6.001 11.9248 11.1278 3.1951 6.001 4.5981 12.0361 1.69 1.4631 2.31 13.7272 14.5916 0.5 -0.5 -0.5 -2 0.9067 0.5 -0.5 0.5 1 1 2 1 2 2.5 2.5 2.5 0.5 3.5 -1 1 4 -2 -2.5 -2.5 1 -3.5 -3.5 0.5 -4 -0.4945 -2.5 -0.7024 0.1636 0.19 1.1077 0.4174 1.475 1.475 2.62 0.38 -0.12 2.5826 1.8923 -0.81 1.9174 2.6077 3.0369 2.81 1.9631 1.9631 2.81 3.0369 4.0826 3.3923 1.475 1.475 3.4631 4.31 4.5369 -2.19 1.475 1.475 -3.81 -3.81 -4.62 -0.9094 -1.9631 -2.81 -3.0369 -1.2688 0.2284 8 8 3 3 8 8 8 8 8 8 8 8 8 5 5 8 12 22 22 23 24 26 27 28 30 32 28 33 9 13 23 24 26 27 29 29 30 32 33 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 575 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 16 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07B380040000000000000000000000000012000000030000000000000000001C000001E04100000000D2CE5D806B20682C004488802A95290008208002420100888818E0CC80C6636A4B53B963968E6F611A8A98798C8208E00000000000800000000000000100000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[1-[[1-[2-(2-furylmethylsulfanyl)acetyl]pentylamino]methyl]-3-methyl-butyl]-2-methoxy-benzamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[1-[[1-(2-furanylmethylthio)-2-oxoheptan-3-yl]amino]-4-methylpentan-2-yl]-2-methoxybenzamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-[1-[[1-(furan-2-ylmethylsulfanyl)-2-oxoheptan-3-yl]amino]-4-methylpentan-2-yl]-2-methoxybenzamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[1-[[1-(furan-2-ylmethylsulfanyl)-2-oxoheptan-3-yl]amino]-4-methylpentan-2-yl]-2-methoxybenzamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[1-[[1-(furan-2-ylmethylsulfanyl)-2-oxidanylidene-heptan-3-yl]amino]-4-methyl-pentan-2-yl]-2-methoxy-benzamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[1-[[1-[2-(2-furfurylthio)acetyl]pentylamino]methyl]-3-methyl-butyl]-2-methoxy-benzamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C26H38N2O4S/c1-5-6-12-23(24(29)18-33-17-21-10-9-14-32-21)27-16-20(15-19(2)3)28-26(30)22-11-7-8-13-25(22)31-4/h7-11,13-14,19-20,23,27H,5-6,12,15-18H2,1-4H3,(H,28,30) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 XBJYFXGSXWDQCX-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 5.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 474.25522887 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C26H38N2O4S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 474.7 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCCCC(C(=O)CSCC1=CC=CO1)NCC(CC(C)C)NC(=O)C2=CC=CC=C2OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCCCC(C(=O)CSCC1=CC=CO1)NCC(CC(C)C)NC(=O)C2=CC=CC=C2OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 106 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 474.25522887 33 2 0 2 0 0 0 0 1 -1