56282632 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 16 8 8 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 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 2 3 4 5 5 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 16 17 17 18 18 18 19 20 20 21 22 22 23 23 24 25 26 27 27 27 28 28 28 29 29 29 19 21 17 27 14 15 24 28 25 29 10 14 18 11 15 38 16 19 15 30 31 12 32 33 17 34 35 14 16 36 37 21 39 40 41 42 43 20 22 23 44 24 45 26 46 25 26 47 48 49 50 51 52 53 54 55 56 1 1 1 1 2 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 2 1 1 1 1 1 1 2 1 1 1 1 2 1 2 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 47 48 49 50 51 52 53 54 55 56 5.4071 3.1928 4.9116 2.1537 2.866 4.5981 3.3292 3.5549 3.7891 3.736 2.9672 3.3739 3.5103 3.917 3.1482 4.0981 2.7861 2.3347 4.5981 4.5981 5.0981 3.732 5.4641 3.732 4.5981 5.4641 2.605 2 5.4641 4.25 4.1667 2.4531 2.5365 3.8879 3.8046 2.9963 3.0796 4.1715 2.2721 2.3554 2.2699 1.7181 2.3995 5.4625 3.1951 6.001 6.001 3.1066 2.2406 2.1035 2.31 1.4631 1.69 5.1541 6.001 5.7741 -2.6426 6.9213 0.1356 2.4581 -6.2303 -7.2303 0.8401 3.4762 -2.6426 1.7536 4.2852 5.1988 -0.8825 0.0311 2.5626 -1.6915 6.0078 0.7356 -3.2303 -4.2303 -1.6915 -4.7303 -4.7303 -5.7303 -6.2303 -5.7303 7.7303 -5.7303 -7.7303 1.4069 2.1996 4.6319 3.8392 4.8521 5.6448 -0.5358 -1.3285 3.541 6.3545 5.5618 1.3522 0.6708 0.119 -1.1899 -4.4203 -4.4203 -6.0403 8.0948 8.2319 7.3659 -5.1934 -5.4203 -6.2673 -8.2673 -8.0403 -7.1934 8 8 8 8 8 8 8 8 8 8 8 1 1 9 9 16 20 20 22 23 24 25 19 21 16 19 21 22 23 24 26 25 26 0 Compound Canonicalized 5 2011.09.13 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 524 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 7 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 11 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B380040000000000000000000000000016000000030000000000000000001C000001E04100000000C0CE5DE06B28793C81408AC032572540082F8A0612A380888B5BEAC980D66BAA4F53B94302A66D611AAA807B0D0120E20000100000040004000020000008000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[2-(3,4-dimethoxyphenyl)thiazol-4-yl]-N-[2-(3-methoxypropylamino)-2-oxo-ethyl]-N-methyl-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]-N-[2-(3-methoxypropylamino)-2-oxoethyl]-N-methylacetamide 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]-<I>N</I>-[2-(3-methoxypropylamino)-2-oxoethyl]-<I>N</I>-methylacetamide 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]-N-[2-(3-methoxypropylamino)-2-oxoethyl]-N-methylacetamide 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]-N-[2-(3-methoxypropylamino)-2-oxidanylidene-ethyl]-N-methyl-ethanamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[2-(3,4-dimethoxyphenyl)thiazol-4-yl]-N-[2-keto-2-(3-methoxypropylamino)ethyl]-N-methyl-acetamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C20H27N3O5S/c1-23(12-18(24)21-8-5-9-26-2)19(25)11-15-13-29-20(22-15)14-6-7-16(27-3)17(10-14)28-4/h6-7,10,13H,5,8-9,11-12H2,1-4H3,(H,21,24) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 RGNANYWNUJUYRZ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 1.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 421.16714214 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C20H27N3O5S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 421.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CN(CC(=O)NCCCOC)C(=O)CC1=CSC(=N1)C2=CC(=C(C=C2)OC)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CN(CC(=O)NCCCOC)C(=O)CC1=CSC(=N1)C2=CC(=C(C=C2)OC)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 118 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 421.16714214 29 0 0 0 0 0 0 0 1 -1