60542098 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 16 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 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 2 3 4 4 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 14 14 15 15 15 16 16 16 17 18 19 20 20 21 21 22 22 23 24 25 26 26 26 27 27 27 14 16 18 19 13 23 26 24 27 8 13 37 17 18 9 10 28 11 29 30 12 31 32 12 33 34 35 36 14 15 38 39 40 41 17 42 43 19 20 44 21 22 23 45 25 46 24 25 47 48 49 50 51 52 53 1 1 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 2 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 1 14 1 13 15 38 3 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 3.917 5.4071 4.7305 2.866 4.5981 3.1482 3.7891 3.5549 4.5331 3.0549 4.6376 3.7241 3.736 3.3292 2.3347 3.5103 4.0981 4.5981 5.0981 4.5981 3.732 5.4641 3.732 4.5981 5.4641 2 5.4641 3.9451 4.5979 5.1531 2.6401 2.5533 5.2441 4.8292 4.0341 3.2225 2.5316 3.0771 2.2699 1.7181 2.3995 2.9963 3.0796 5.4625 3.1951 6.001 6.001 2.31 1.4631 1.69 5.1541 6.001 5.7741 1.3536 -1.3201 3.1806 -4.9078 -5.9078 3.8851 -1.3201 4.7987 5.0066 5.6647 6.0011 6.4078 3.0761 2.1626 2.058 0.44 -0.369 -1.9078 -0.369 -2.9078 -3.4078 -3.4078 -4.4078 -4.9078 -4.4078 -4.4078 -6.4078 4.3168 4.39 5.0066 6.1254 5.3003 5.8722 6.5908 6.9448 6.7723 3.8203 1.5962 2.6747 1.9932 1.4414 0.7867 -0.006 0.1326 -3.0979 -3.0979 -4.7178 -3.8709 -4.0978 -4.9448 -6.9448 -6.7178 -5.8709 8 8 8 8 3 8 8 8 8 8 8 8 2 2 7 7 14 17 20 20 21 22 23 24 18 19 17 18 15 19 21 22 23 25 24 25 0 Compound Canonicalized 5 2012.05.21 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 476 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 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B30006000000000000000000000000001E200000030000000000000000001C000001E04100000000C2CC5DE06B28792C81408AC032572540082F8A0612A380888B53EAC980D26A2A4B11B84302A64D611AAA807B0D0120E20000100000040004000020000008000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-cyclopentyl-2-[[2-(3,4-dimethoxyphenyl)thiazol-4-yl]methylsulfanyl]propanamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-cyclopentyl-2-[[2-(3,4-dimethoxyphenyl)-4-thiazolyl]methylthio]propanamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-cyclopentyl-2-[[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]propanamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-cyclopentyl-2-[[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]propanamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-cyclopentyl-2-[[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]propanamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-cyclopentyl-2-[[2-(3,4-dimethoxyphenyl)thiazol-4-yl]methylthio]propionamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C20H26N2O3S2/c1-13(19(23)21-15-6-4-5-7-15)26-11-16-12-27-20(22-16)14-8-9-17(24-2)18(10-14)25-3/h8-10,12-13,15H,4-7,11H2,1-3H3,(H,21,23) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 ITGOMPCYJJDRDC-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 406.13848504 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C20H26N2O3S2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 406.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C(=O)NC1CCCC1)SCC2=CSC(=N2)C3=CC(=C(C=C3)OC)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C(=O)NC1CCCC1)SCC2=CSC(=N2)C3=CC(=C(C=C3)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 2021.05.07 406.13848504 27 1 0 1 0 0 0 0 1 -1