56008334 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 57 58 59 60 61 62 63 16 8 8 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 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 1 1 2 2 3 4 5 5 6 6 7 7 8 8 8 9 9 9 9 10 10 10 11 11 11 12 12 12 15 15 15 16 16 16 17 17 18 19 19 19 20 20 21 21 23 23 24 25 25 25 26 26 27 27 28 28 29 30 31 32 32 32 33 33 33 14 17 13 19 13 22 29 32 30 33 14 18 22 25 52 10 11 12 13 14 34 35 15 36 37 16 38 39 40 41 42 43 44 45 18 20 21 22 46 47 23 48 24 49 24 50 51 26 53 54 27 28 29 55 31 56 30 31 57 58 59 60 61 62 63 1 1 1 1 2 2 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 2 2 1 1 1 1 1 1 1 2 1 1 1 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 56 57 58 59 60 61 62 63 4.6783 8.2619 6.7619 10.2619 11.2619 13.2619 4.6783 10.2619 6.7619 6.2619 7.6279 5.8958 7.2619 5.2619 7.6279 5.8958 3.732 3.732 8.7619 2.866 2.866 9.7619 2 2 11.2619 11.7619 11.2619 12.7619 11.7619 12.7619 13.2619 11.7619 14.2619 6.8445 6.1542 7.84 8.2385 5.6838 5.2853 8.2479 7.6279 7.0079 5.2758 5.8958 6.5158 8.1793 8.8695 2.866 2.866 1.4631 1.4631 9.9519 11.8445 11.1542 10.6419 13.0719 13.8819 11.2249 12.0719 12.2988 14.2619 14.8819 14.2619 4.2018 1.6651 0.799 1.6651 -3.5311 -3.5311 2.5924 -0.067 2.5311 3.3971 3.0311 2.0311 1.6651 3.3971 4.0311 1.0311 3.8971 2.8971 0.799 4.3971 2.3971 0.799 3.8971 2.8971 -0.067 -0.933 -1.799 -0.933 -2.6651 -2.6651 -1.799 -4.3971 -3.5311 3.6092 4.0077 2.4485 3.1388 2.6137 1.9234 4.0311 4.6511 4.0311 1.0311 0.4111 1.0311 0.587 0.1885 5.0171 1.7771 4.2071 2.5871 -0.6039 0.1451 0.5436 -1.799 -0.3961 -1.799 -4.7071 -4.934 -4.0871 -4.1511 -3.5311 -2.9111 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 7 7 17 17 18 20 21 23 26 26 27 28 29 30 14 17 14 18 18 20 21 23 24 24 27 28 29 31 30 31 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 644 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 12 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B380040000000000000000000000000016000000030600000000000005801F400001E04100000000E0CE1DE0632CFB2C81408AC0325F25C0283F8A0612A384898BD7EEC980F26B2E4B19F87302A64D611FAE807B4D0120F20000100000041004000020000008200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [2-[(3,4-dimethoxyphenyl)methylamino]-2-oxo-ethyl] 2-(1,3-benzothiazol-2-ylmethyl)-2-ethyl-butanoate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(1,3-benzothiazol-2-ylmethyl)-2-ethylbutanoic acid [2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] 2-(1,3-benzothiazol-2-ylmethyl)-2-ethylbutanoate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] 2-(1,3-benzothiazol-2-ylmethyl)-2-ethylbutanoate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [2-[(3,4-dimethoxyphenyl)methylamino]-2-oxidanylidene-ethyl] 2-(1,3-benzothiazol-2-ylmethyl)-2-ethyl-butanoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(1,3-benzothiazol-2-ylmethyl)-2-ethyl-butyric acid [2-keto-2-(veratrylamino)ethyl] ester InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C25H30N2O5S/c1-5-25(6-2,14-23-27-18-9-7-8-10-21(18)33-23)24(29)32-16-22(28)26-15-17-11-12-19(30-3)20(13-17)31-4/h7-13H,5-6,14-16H2,1-4H3,(H,26,28) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 IKPVCVXYMGNKME-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 470.18754324 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C25H30N2O5S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 470.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCC(CC)(CC1=NC2=CC=CC=C2S1)C(=O)OCC(=O)NCC3=CC(=C(C=C3)OC)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCC(CC)(CC1=NC2=CC=CC=C2S1)C(=O)OCC(=O)NCC3=CC(=C(C=C3)OC)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 115 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 470.18754324 33 0 0 0 0 0 0 0 1 -1