55676195 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 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 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 2 2 3 3 4 5 6 6 6 7 7 8 8 8 9 9 9 9 10 11 11 11 13 13 13 14 14 14 16 16 17 17 18 18 19 20 22 23 24 24 25 25 26 26 27 27 28 29 29 29 30 30 30 12 19 20 29 22 30 15 21 14 15 38 10 12 13 21 41 10 15 31 32 19 12 17 18 16 33 34 21 35 36 24 25 20 37 23 39 40 22 23 42 26 43 27 44 28 45 28 46 47 48 49 50 51 52 53 1 1 1 1 1 1 2 2 1 1 1 1 2 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 2 1 1 1 2 1 1 2 1 1 1 1 2 1 2 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 5.4071 2.866 4.5981 4.9116 2.1537 3.3292 3.7891 3.5549 3.5103 4.0981 4.5981 4.5981 2.9672 3.736 3.917 3.3739 3.732 5.4641 5.0981 3.732 3.1482 4.5981 5.4641 4.3684 2.7861 4.7751 3.1928 4.1874 2 5.4641 2.9963 3.0796 2.4531 2.5365 4.25 4.1667 3.1951 2.7126 6.001 5.4625 4.1715 6.001 4.7328 2.1695 5.3917 2.8284 4.4395 2.31 1.4631 1.69 5.1541 6.001 5.7741 -2.2903 -5.8781 -6.8781 0.4878 2.8104 1.1923 -2.2903 3.8284 -0.5302 -1.3392 -3.8781 -2.8781 4.6374 2.1059 0.3833 5.551 -4.3781 -4.3781 -1.3392 -5.3781 2.9149 -5.8781 -5.3781 5.6555 6.36 6.5691 7.2736 7.3781 -5.3781 -7.3781 -0.1835 -0.9762 4.9842 4.1915 1.7592 2.5519 -4.0681 1.1275 -4.0681 -0.8377 3.8932 -5.6881 5.1539 6.2952 6.6339 7.7752 7.9445 -4.8412 -5.0681 -5.915 -7.915 -7.6881 -6.8412 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 7 7 10 11 11 16 16 17 18 20 22 24 25 26 27 12 19 10 12 19 17 18 24 25 20 23 22 23 26 27 28 28 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 559 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 2 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 00000371E07B380040000000000000000000000000016000000030600000000000000001D000001E04100000000C0CC5DE06B28792C81408AC032572540082F8A0612A380888B5BEAC980D66BAA4F53B94302A64D611AAA807B0D0120E20000100000040004000020000008000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[2-(benzylamino)-2-oxo-ethyl]-2-[2-(3,4-dimethoxyphenyl)thiazol-4-yl]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-oxo-2-[(phenylmethyl)amino]ethyl]acetamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-[2-(benzylamino)-2-oxoethyl]-2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]acetamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[2-(benzylamino)-2-oxoethyl]-2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]acetamide 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-oxidanylidene-2-[(phenylmethyl)amino]ethyl]ethanamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[2-(benzylamino)-2-keto-ethyl]-2-[2-(3,4-dimethoxyphenyl)thiazol-4-yl]acetamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C22H23N3O4S/c1-28-18-9-8-16(10-19(18)29-2)22-25-17(14-30-22)11-20(26)24-13-21(27)23-12-15-6-4-3-5-7-15/h3-10,14H,11-13H2,1-2H3,(H,23,27)(H,24,26) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 MZZQYJQAFOSZPV-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 425.14092740 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C22H23N3O4S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 425.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=C(C=C(C=C1)C2=NC(=CS2)CC(=O)NCC(=O)NCC3=CC=CC=C3)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=C(C=C(C=C1)C2=NC(=CS2)CC(=O)NCC(=O)NCC3=CC=CC=C3)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 2021.05.07 425.14092740 30 0 0 0 0 0 0 0 1 -1