53092284 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 16 9 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 2 3 3 4 4 5 6 7 7 7 8 8 8 9 9 10 10 11 12 12 12 13 14 14 14 15 16 16 18 19 19 21 21 21 22 22 23 24 24 25 26 26 27 27 28 28 29 29 30 30 17 25 31 11 12 24 26 20 23 17 20 22 10 23 38 13 17 11 15 16 13 32 33 19 15 18 21 34 18 35 36 20 37 40 41 42 25 39 24 43 44 45 27 28 29 46 30 47 31 48 31 49 1 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 2 1 1 1 1 1 2 1 1 1 2 1 2 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 10.7404 2.866 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 9.7942 4.5981 8.0622 8.9282 2.866 10.7404 3.732 3.732 11.3241 2.866 3.732 2 3.732 2 2.866 6.7976 7.5947 3.1951 6.001 4.5981 7.5252 5.135 10.9331 2.556 2.3291 3.176 4.3426 3.9441 11.9441 4.269 1.4631 4.269 1.4631 -2.8047 4.5 -2.5 0.5 0 -1.5 -1.5 -1.5 -3 -2.5 -3 -3 -2.5 -4 -3 -4 -2.5 -4.5 -1.5 -1 -4.5 -1.1953 -1 0 -2 1.5 2 2 3 3 3.5 -3.475 -3.475 -2.69 -4.31 -5.12 -1.19 -1.19 -0.6059 -3.9631 -4.81 -5.0369 -0.1077 0.5826 -2 1.69 1.69 3.31 3.31 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 7 7 7 9 9 10 10 11 13 14 14 16 19 22 26 26 27 28 29 30 17 25 17 20 22 13 17 11 15 16 19 15 18 18 20 25 27 28 29 30 31 31 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 779 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 7 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B3900400000000000000000000000000100000000306080000000000040014000001F04100000000C0CE5D80EB3C683C00408A802255674028218016122000988004F6CC80E2622C4B99F873828E4D611D8E94790C0000E20000040000010004000008000002000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(4-fluorophenoxy)-N-[5-methyl-2-[(5-oxothiazolo[3,2-a]pyrimidin-7-yl)methoxy]phenyl]acetamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(4-fluorophenoxy)-N-[5-methyl-2-[(5-oxo-7-thiazolo[3,2-a]pyrimidinyl)methoxy]phenyl]acetamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(4-fluorophenoxy)-<I>N</I>-[5-methyl-2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methoxy]phenyl]acetamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(4-fluorophenoxy)-N-[5-methyl-2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methoxy]phenyl]acetamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(4-fluoranylphenoxy)-N-[5-methyl-2-[(5-oxidanylidene-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methoxy]phenyl]ethanamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(4-fluorophenoxy)-N-[2-[(5-ketothiazolo[3,2-a]pyrimidin-7-yl)methoxy]-5-methyl-phenyl]acetamide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C22H18FN3O4S/c1-14-2-7-19(30-12-16-11-21(28)26-8-9-31-22(26)24-16)18(10-14)25-20(27)13-29-17-5-3-15(23)4-6-17/h2-11H,12-13H2,1H3,(H,25,27) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 IHGHQUKYKUFWGM-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 439.10020540 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C22H18FN3O4S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 439.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=CC(=C(C=C1)OCC2=CC(=O)N3C=CSC3=N2)NC(=O)COC4=CC=C(C=C4)F SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=CC(=C(C=C1)OCC2=CC(=O)N3C=CSC3=N2)NC(=O)COC4=CC=C(C=C4)F Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 106 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 439.10020540 31 0 0 0 0 0 0 0 1 -1