53092279 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 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 6 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 7 8 8 9 9 10 11 11 11 12 13 13 13 14 15 15 16 18 18 20 21 21 21 22 22 23 23 24 24 25 25 26 27 27 28 28 29 29 29 30 30 31 17 26 10 11 22 24 19 20 17 19 23 9 20 37 12 17 10 14 15 12 32 33 18 14 16 21 34 16 35 36 19 38 22 39 40 41 42 43 26 44 25 27 28 29 45 30 46 31 47 48 49 50 31 51 52 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 2 2 1 1 1 1 1 2 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 2 2 1 1 1 1 1 1 1 1 1 2 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 10.7404 6.3301 2.866 8.9282 2.866 9.7942 4.5981 8.9282 4.5981 5.4641 7.1962 8.0622 3.732 3.732 5.4641 4.5981 9.7942 8.0622 8.9282 3.732 2.866 3.732 10.7404 2.866 3.732 11.3241 2 3.732 4.5981 2 2.866 6.7976 7.5947 3.1951 6.001 4.5981 5.135 7.5252 2.556 2.3291 3.176 4.3426 3.9441 10.9331 11.9441 1.4631 4.269 4.2881 5.135 4.9081 1.4631 2.866 -2.3047 -2 1 0.5 -1 -1 -1 -2.5 -2 -2.5 -2.5 -2 -3.5 -2.5 -3.5 -4 -2 -1 -0.5 -0.5 -4 0.5 -0.6953 2 2.5 -1.5 2.5 3.5 2 3.5 4 -2.975 -2.975 -2.19 -3.81 -4.62 -0.69 -0.69 -3.4631 -4.31 -4.5369 0.3923 1.0826 -0.1059 -1.5 2.19 3.81 1.4631 1.69 2.5369 3.81 4.62 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 6 6 6 8 8 9 9 10 12 13 13 15 18 23 24 24 25 27 28 30 17 26 17 19 23 12 17 10 14 15 18 14 16 16 19 26 25 27 28 30 31 31 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 781 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 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B3800400000000000000000000000000100000000306080000000000040014000001E04100000000C0CE5D806B3C683C00408A802255674028218016122000988004F6CC80E2622C4B99F873828E4D611D8E94790C0200E20000040000810004000008000102000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[5-methyl-2-[(5-oxothiazolo[3,2-a]pyrimidin-7-yl)methoxy]phenyl]-2-(2-methylphenoxy)acetamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[5-methyl-2-[(5-oxo-7-thiazolo[3,2-a]pyrimidinyl)methoxy]phenyl]-2-(2-methylphenoxy)acetamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-[5-methyl-2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methoxy]phenyl]-2-(2-methylphenoxy)acetamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[5-methyl-2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methoxy]phenyl]-2-(2-methylphenoxy)acetamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[5-methyl-2-[(5-oxidanylidene-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methoxy]phenyl]-2-(2-methylphenoxy)ethanamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[2-[(5-ketothiazolo[3,2-a]pyrimidin-7-yl)methoxy]-5-methyl-phenyl]-2-(2-methylphenoxy)acetamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C23H21N3O4S/c1-15-7-8-20(29-13-17-12-22(28)26-9-10-31-23(26)24-17)18(11-15)25-21(27)14-30-19-6-4-3-5-16(19)2/h3-12H,13-14H2,1-2H3,(H,25,27) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 HBCJEDWPGBAQHM-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 435.12527733 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C23H21N3O4S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 435.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC(=C(C=C1)OCC2=CC(=O)N3C=CSC3=N2)NC(=O)COC4=CC=CC=C4C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC(=C(C=C1)OCC2=CC(=O)N3C=CSC3=N2)NC(=O)COC4=CC=CC=C4C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 106 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 435.12527733 31 0 0 0 0 0 0 0 1 -1