60604934 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 19 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 18 49 19 50 20 21 20 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 1 2 2 1 1 1 1 1 2 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 7.0659 9.8806 3.7634 2.5878 15.0768 10.7466 7.235 14.1758 15.9777 13.9533 16.2002 14.5768 15.5768 15.0768 14.2107 13.3447 14.2107 12.4787 13.3447 12.4787 11.6127 9.8806 9.0146 8.1486 6.5659 5.5714 8.044 5.1646 4.9836 4.1701 3.5823 3.989 2.7688 2 13.5558 14.0378 16.1157 16.5977 13.5667 13.3947 16.7588 16.5868 14.7147 14.0182 16.1354 15.4388 15.2888 15.6873 13.3447 14.7477 13.3447 11.9417 12.0112 11.2141 10.7466 8.616 9.4131 8.5048 5.529 5.2357 3.6246 2.704 2.1522 2.8336 2.5016 1.6356 1.4984 0.6071 0.4047 -2.2951 -0.677 0.4047 -1.0953 -1.0021 0.8386 0.8386 1.8135 1.8135 2.5953 2.5953 -0.5953 -1.0953 -0.5953 -2.0953 -1.0953 -2.5953 -2.0953 -0.5953 -0.5953 -1.0953 -0.5953 -0.2589 -0.3634 0.3992 -1.277 0.4456 -1.3815 -0.5725 0.341 -2.3996 0.132 0.8386 0.2341 0.2341 0.8386 2.2982 1.5445 1.5445 2.2982 3.1998 2.8643 2.8643 3.1998 -1.1779 -0.4877 0.0247 -2.4053 -3.2153 -2.4053 -0.1204 -0.1204 -1.7153 -1.5703 -1.5703 0.8141 -1.7786 1.012 0.8426 -1.783 -2.4644 -3.0162 0.4964 0.6336 -0.2324 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 19 24 26 26 28 29 30 31 25 27 24 25 16 17 18 19 20 20 27 28 29 30 32 31 32 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 616 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 00000371F07B300040000000000000000000000000016000000030600000058000000001D000001E04100000000C0CC5DE06B28793C81408AC032572540082F8A0612A380888B53EAC980D26BAA4F51B84302A64D611AAA807B0D0520E20000300000040004000060000008000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[[3-(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-[[3-(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>-[[3-(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-[[3-(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-[[3-(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-[3-(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/c1-32-24-11-10-22(15-25(24)33-2)27-29-23(19-34-27)16-26(31)28-17-20-8-7-9-21(14-20)18-30-12-5-3-4-6-13-30/h7-11,14-15,19H,3-6,12-13,16-18H2,1-2H3,(H,28,31) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 SEARPRNGCIYUDC-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(=CC=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(=CC=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