60611996 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 16 16 8 8 8 7 7 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 2 2 3 3 4 4 5 6 6 6 7 7 8 8 8 9 9 10 10 10 11 12 12 13 13 14 14 14 15 16 16 17 18 20 20 20 21 21 21 22 22 23 24 24 24 16 19 19 23 15 20 17 21 11 8 10 11 19 22 9 25 26 12 13 14 27 28 16 15 29 18 30 31 32 33 17 34 35 18 36 37 38 39 40 41 42 23 24 43 44 45 46 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 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 6.3301 8.1097 2.866 4.5981 4.5981 5.4641 7.3007 4.5981 4.5981 6.3301 5.4641 3.732 5.4641 7.1962 3.732 6.3301 4.5981 5.4641 7.1962 2 5.4641 8.2788 8.7788 8.6856 4.386 3.9875 5.9316 6.7287 3.1951 6.001 7.5062 7.7331 6.8862 6.5422 6.9407 6.001 2.31 1.4631 1.69 5.1541 6.001 5.7741 9.3954 9.252 8.9377 8.1192 2.442 2.5353 -3.558 -4.558 1.442 -0.058 3.9365 -0.558 -1.558 -0.558 0.942 -2.058 -2.058 -0.058 -3.058 1.442 -3.558 -3.058 2.942 -3.058 -5.058 4.1444 3.2784 5.058 0.0246 -0.6657 -1.0329 -1.0329 -1.748 -1.748 -0.5949 0.252 0.4789 0.8594 1.5497 -3.368 -2.521 -2.748 -3.5949 -5.5949 -5.368 -4.521 3.2136 4.8058 5.6244 5.3102 8 8 8 8 8 8 8 8 8 8 8 2 2 7 7 9 9 12 13 15 17 22 19 23 19 22 12 13 15 18 17 18 23 0 Compound Canonicalized 5 2012.05.21 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 400 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 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B300060000000000000000000000000016000000030000000000000000001C000001E04000000000C0CC5DE06B28793081408AC032572540082F9A0612A380888141EAC880D2622A4B11B84302A64C6118AA807B0D0120E20000100000040004000020000008000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[(3,4-dimethoxyphenyl)methyl]-N-ethyl-2-(4-methylthiazol-2-yl)sulfanyl-acetamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[(3,4-dimethoxyphenyl)methyl]-N-ethyl-2-[(4-methyl-2-thiazolyl)thio]acetamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-[(3,4-dimethoxyphenyl)methyl]-<I>N</I>-ethyl-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[(3,4-dimethoxyphenyl)methyl]-N-ethyl-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[(3,4-dimethoxyphenyl)methyl]-N-ethyl-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethanamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-ethyl-2-[(4-methylthiazol-2-yl)thio]-N-veratryl-acetamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C17H22N2O3S2/c1-5-19(16(20)11-24-17-18-12(2)10-23-17)9-13-6-7-14(21-3)15(8-13)22-4/h6-8,10H,5,9,11H2,1-4H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 MAYFHGLRGFGTPU-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 366.10718492 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C17H22N2O3S2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 366.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCN(CC1=CC(=C(C=C1)OC)OC)C(=O)CSC2=NC(=CS2)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCN(CC1=CC(=C(C=C1)OC)OC)C(=O)CSC2=NC(=CS2)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 105 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 366.10718492 24 0 0 0 0 0 0 0 1 -1