60411857 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 16 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 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 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 16 16 16 17 18 19 20 20 21 21 22 22 23 24 25 26 26 26 27 27 27 18 19 15 23 26 24 27 7 15 43 17 19 8 9 28 10 29 30 11 31 32 12 33 34 13 35 36 14 37 38 14 39 40 41 42 16 17 44 45 18 46 20 21 22 23 47 25 48 24 25 49 50 51 52 53 54 55 1 1 2 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 1 1 1 1 1 1 2 1 1 2 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 3.8693 4.4374 2.8526 4.5579 6.0376 5.4868 5.6549 4.6549 6.362 3.9478 6.362 3.9478 5.6549 4.6549 5.4288 5.8115 5.2027 4.2031 4.6626 4.6364 3.7576 5.4891 3.7315 4.5841 5.4629 2 5.4106 6.263 4.118 4.8154 6.672 6.9609 3.3489 3.6378 6.9609 6.672 3.6378 3.3489 6.1918 5.4944 4.8154 4.118 6.6523 6.2304 6.3344 3.8519 3.229 6.034 5.9916 2.324 1.4714 1.676 5.0866 5.9392 5.7345 -0.8176 1.9466 -4.38 -5.425 2.6094 -0.86 3.5333 3.5333 4.2404 4.2404 5.2404 5.2404 5.9475 5.9475 1.8161 0.8922 0.0988 0.125 -1.4264 -2.426 -2.9032 -2.9485 -3.9029 -4.4254 -3.9482 -3.8575 -5.9475 3.4124 3.2233 2.9344 3.7035 4.4009 4.4009 3.7035 5.0799 5.7774 5.7774 5.0799 6.2575 6.5464 6.5464 6.2575 2.5285 0.4351 1.2253 0.636 -2.5793 -2.6527 -4.2722 -3.3289 -3.5336 -4.3862 -6.4761 -6.2715 -5.4189 8 8 8 8 8 8 8 8 8 8 8 1 1 6 6 17 20 20 21 22 23 24 18 19 17 19 18 21 22 23 25 24 25 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 457 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 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 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B300040000000000000000000000000016000000030000000000018000001C000001E04100000000C2CC5DE06B28792C81408AC032572540082F8A0612A380888B53EAC980D26BAA4F51B84302A64D611AAA807B0D0920E20000100000040004000020000008000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-cyclooctyl-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-cyclooctyl-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>-cyclooctyl-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-cyclooctyl-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-cyclooctyl-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-cyclooctyl-2-[2-(3,4-dimethoxyphenyl)thiazol-4-yl]acetamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C21H28N2O3S/c1-25-18-11-10-15(12-19(18)26-2)21-23-17(14-27-21)13-20(24)22-16-8-6-4-3-5-7-9-16/h10-12,14,16H,3-9,13H2,1-2H3,(H,22,24) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 ILLWFHZZINERKV-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.7 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 388.18206393 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C21H28N2O3S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 388.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=C(C=C(C=C1)C2=NC(=CS2)CC(=O)NC3CCCCCCC3)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)NC3CCCCCCC3)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 88.7 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 388.18206393 27 0 0 0 0 0 0 0 1 -1