60423858 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 9 10 10 10 12 12 13 13 14 14 15 15 15 16 16 17 19 20 20 20 21 22 23 23 23 24 24 24 13 15 11 21 17 23 19 24 18 8 18 31 11 12 9 25 26 20 27 28 11 14 16 13 21 29 30 17 32 18 33 34 22 35 19 22 36 37 38 39 40 41 42 43 44 45 46 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 2 1 2 1 1 1 1 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 3.917 5.4071 2.866 4.5981 4.7305 3.1482 3.7891 3.5549 2.9672 4.5981 4.5981 4.0981 3.5103 3.732 3.3292 5.4641 3.732 3.736 4.5981 3.3739 5.0981 5.4641 2 5.4641 4.0689 3.9856 2.4531 2.5365 2.9963 3.0796 2.5316 3.1951 2.8152 2.8986 6.001 3.9403 3.6261 2.8075 5.4625 6.001 2.31 1.4631 1.69 5.1541 6.001 5.7741 1.2969 -1.3768 -4.9646 -5.9646 3.1239 3.8284 -1.3768 4.742 5.551 -2.9646 -1.9646 -0.4257 0.3833 -3.4646 2.1059 -3.4646 -4.4646 3.0194 -4.9646 6.4646 -0.4257 -4.4646 -4.4646 -6.4646 4.3953 5.188 5.8977 5.105 0.73 -0.0627 3.7636 -3.1546 2.4526 1.6599 -3.1546 6.2124 7.0309 6.7167 0.0759 -4.7745 -3.9276 -4.1546 -5.0015 -7.0015 -6.7746 -5.9276 8 8 8 8 8 8 8 8 8 8 8 2 2 7 7 10 10 12 14 16 17 19 11 21 11 12 14 16 21 17 22 19 22 0 Compound Canonicalized 5 2012.05.21 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 387 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 00000371E07B300060000000000000000000000000016000000030000000000000000001C000001E04100000000C0CC5DE06B28792C81408AC032572540082F8A0612A380888B43EAC980D26A2A4B11B84302A64D611AAA807B0D0120E20000100000040004000020000008000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[[2-(3,4-dimethoxyphenyl)thiazol-4-yl]methylsulfanyl]-N-propyl-acetamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[[2-(3,4-dimethoxyphenyl)-4-thiazolyl]methylthio]-N-propylacetamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-<I>N</I>-propylacetamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-N-propylacetamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-N-propyl-ethanamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[[2-(3,4-dimethoxyphenyl)thiazol-4-yl]methylthio]-N-propyl-acetamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C17H22N2O3S2/c1-4-7-18-16(20)11-23-9-13-10-24-17(19-13)12-5-6-14(21-2)15(8-12)22-3/h5-6,8,10H,4,7,9,11H2,1-3H3,(H,18,20) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 SXYKTCJTEZFTPD-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.3 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 CCCNC(=O)CSCC1=CSC(=N1)C2=CC(=C(C=C2)OC)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCCNC(=O)CSCC1=CSC(=N1)C2=CC(=C(C=C2)OC)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 114 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