51865777 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 64 16 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 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 5 1 1 1 2 3 3 4 4 5 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 14 14 15 15 16 16 17 18 18 19 19 20 21 21 21 22 23 24 25 25 26 26 27 27 28 29 29 31 31 31 32 32 32 23 24 17 28 31 30 32 8 9 10 33 11 17 47 22 24 11 12 34 13 35 36 14 37 38 39 40 15 16 41 42 43 44 45 46 18 48 19 49 21 20 50 20 51 52 22 53 54 23 55 25 26 27 28 56 29 57 30 30 58 59 60 61 62 63 64 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 2 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 8 5 11 12 34 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 64 6.8357 6.3402 4.2947 6.0267 3.5823 4.7579 5.2177 4.5768 2.5878 3.4778 5.1646 4.9836 2 2.5642 5.9781 4.3958 5.3457 6.3848 4.8025 5.797 4.9389 5.5267 6.5267 6.0267 6.0267 5.1607 6.8927 5.1607 6.8927 6.0267 3.4286 6.8927 3.6471 4.2124 2.0305 2.7587 4.0963 3.6278 5.6786 5.5953 2.5016 1.6356 1.4984 2.8164 1.9978 2.3121 4.1413 6.3425 3.7792 7.0014 4.4381 6.0492 4.4249 4.5082 6.8911 4.6238 7.4297 7.4297 3.7386 2.8917 3.1186 6.5827 7.4297 7.2027 -1.429 1.3491 -5.0168 -6.0168 3.6716 2.0536 -1.429 3.7762 3.5671 4.6662 2.9672 4.6897 4.3761 5.0729 4.7942 5.4987 1.2446 5.7078 6.4123 6.5168 0.331 -0.478 -0.478 -2.0168 -3.0168 -3.5168 -3.5168 -4.5168 -4.5168 -5.0168 -4.5168 -6.5168 3.055 4.2778 3.2953 2.9711 4.6229 5.2678 2.6205 3.4132 4.7406 4.8777 4.0117 5.6393 5.3251 4.5065 1.9888 4.2927 5.4339 5.7726 6.9139 7.0832 0.6777 -0.1149 0.0236 -3.2068 -3.2068 -4.8268 -3.9799 -4.2068 -5.0538 -7.0538 -6.8268 -5.9799 8 8 8 8 6 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 7 7 8 12 12 15 16 18 19 22 25 25 26 27 28 29 23 24 22 24 5 15 16 18 19 20 20 23 26 27 28 29 30 30 1 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 557 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 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 00000371F07B300040000000000000000000000000016000000030600000000000000001D000001E04100000000C2CC5DE06B28793C81408AC032572540082F8A0612A380888B53EAC980D66BAA4F51B94302A64D611AAA807B0D0920E20000100000040004000020000008000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(1R)-2-[[2-[2-(3,4-dimethoxyphenyl)thiazol-4-yl]acetyl]amino]-1-phenyl-ethyl]-diethyl-ammonium IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(1R)-2-[[2-[2-(3,4-dimethoxyphenyl)-4-thiazolyl]-1-oxoethyl]amino]-1-phenylethyl]-diethylammonium IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(1<I>R</I>)-2-[[2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]acetyl]amino]-1-phenylethyl]-diethylazanium IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(1R)-2-[[2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]acetyl]amino]-1-phenylethyl]-diethylazanium IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(1R)-2-[2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]ethanoylamino]-1-phenyl-ethyl]-diethyl-azanium IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(1R)-2-[[2-[2-(3,4-dimethoxyphenyl)thiazol-4-yl]acetyl]amino]-1-phenyl-ethyl]-diethyl-ammonium InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C25H31N3O3S/c1-5-28(6-2)21(18-10-8-7-9-11-18)16-26-24(29)15-20-17-32-25(27-20)19-12-13-22(30-3)23(14-19)31-4/h7-14,17,21H,5-6,15-16H2,1-4H3,(H,26,29)/p+1/t21-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 WPXWJHTYQBAARB-NRFANRHFSA-O 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 2021.05.07 454.21643806 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C25H32N3O3S+ Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 454.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC[NH+](CC)C(CNC(=O)CC1=CSC(=N1)C2=CC(=C(C=C2)OC)OC)C3=CC=CC=C3 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC[NH+](CC)[C@@H](CNC(=O)CC1=CSC(=N1)C2=CC(=C(C=C2)OC)OC)C3=CC=CC=C3 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 93.1 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 454.21643806 32 1 1 0 0 0 0 0 1 -1