60602296 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 16 8 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 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 2 3 3 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 14 15 15 16 16 17 17 18 18 18 19 20 21 21 22 23 23 23 24 25 26 26 27 28 28 29 29 30 31 32 33 33 33 34 34 34 25 27 22 30 33 31 34 8 9 14 21 22 55 24 25 10 35 36 11 37 38 12 39 40 13 41 42 13 43 44 45 46 15 47 48 16 17 19 49 20 50 19 20 21 51 52 53 54 23 24 56 57 27 26 28 29 58 30 59 32 60 31 32 61 62 63 64 65 66 67 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 2 1 2 1 1 1 1 1 1 1 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 4.1215 5.7041 4.9836 2.9945 10.9003 7.4362 5.5996 9.9993 11.8013 9.7768 12.0238 10.4003 11.4003 10.9003 10.0343 9.1682 10.0343 8.3022 8.3022 9.1682 7.4362 6.5702 6.5702 5.7041 4.6215 4.2147 4.7906 4.8025 3.2202 4.3958 3.4013 2.8135 4.5768 2 9.3793 9.8614 11.9392 12.4213 9.3902 9.2182 12.5824 12.4104 10.5383 9.8417 11.9589 11.2623 11.1123 11.5109 9.1682 10.5712 7.7653 9.1682 7.2241 6.8256 7.9731 6.7822 7.1808 4.6617 5.4191 2.8558 2.1969 4.0104 4.3246 5.1432 1.9352 1.3834 2.0648 -1.6512 0.6852 -5.9623 -6.1714 4.6852 0.6852 -2.3093 5.1191 5.1191 6.094 6.094 6.8759 6.8759 3.6852 3.1852 3.6852 2.1852 2.1852 3.1852 1.6852 1.6852 0.1852 -0.8148 -1.3148 -2.5172 -3.4308 -0.908 -4.2398 -3.5353 -5.1533 -5.2578 -4.4488 -6.8759 -6.2759 5.1191 4.5147 4.5147 5.1191 6.5788 5.825 5.825 6.5788 7.4803 7.1449 7.1449 7.4803 3.1026 3.7929 4.3052 1.8752 3.4952 1.0652 2.2678 1.5776 0.3752 -1.3974 -0.7071 -0.3016 -4.175 -3.0337 -4.5136 -6.6237 -7.4423 -7.128 -5.6593 -6.3407 -6.8925 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 7 7 15 15 16 17 18 18 24 26 26 28 29 30 31 25 27 24 25 16 17 19 20 19 20 27 28 29 30 32 31 32 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 608 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 1 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 00000371F07B300040000000000000000000000000016000000030600000058000000001D000001E04100000000C0CC5DE06B28793C81408AC032572540082F8A0612A380888B53EAC980D26BAA4F51B84302A64D611AAA807B0D0120E6000010000004000C000020000008000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[[4-(azepan-1-ylmethyl)phenyl]methyl]-2-[2-(3,4-dimethoxyphenyl)thiazol-4-yl]acetamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[[4-(1-azepanylmethyl)phenyl]methyl]-2-[2-(3,4-dimethoxyphenyl)-4-thiazolyl]acetamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-[[4-(azepan-1-ylmethyl)phenyl]methyl]-2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]acetamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[[4-(azepan-1-ylmethyl)phenyl]methyl]-2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]acetamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[[4-(azepan-1-ylmethyl)phenyl]methyl]-2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]ethanamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[4-(azepan-1-ylmethyl)benzyl]-2-[2-(3,4-dimethoxyphenyl)thiazol-4-yl]acetamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C27H33N3O3S/c1-32-24-12-11-22(15-25(24)33-2)27-29-23(19-34-27)16-26(31)28-17-20-7-9-21(10-8-20)18-30-13-5-3-4-6-14-30/h7-12,15,19H,3-6,13-14,16-18H2,1-2H3,(H,28,31) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 PKFBLXJWXICXMI-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 479.22426310 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C27H33N3O3S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 479.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=C(C=C(C=C1)C2=NC(=CS2)CC(=O)NCC3=CC=C(C=C3)CN4CCCCCC4)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=C(C=C(C=C1)C2=NC(=CS2)CC(=O)NCC3=CC=C(C=C3)CN4CCCCCC4)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 91.9 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 479.22426310 34 0 0 0 0 0 0 0 1 -1