53043761 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 8 8 8 10 10 11 11 12 12 13 14 15 16 16 17 17 18 19 19 19 20 20 21 21 22 23 23 23 25 25 26 26 26 27 27 28 28 29 30 31 31 31 9 14 11 16 23 25 13 24 9 12 13 9 10 17 24 42 11 15 32 33 14 34 15 19 35 18 20 18 21 36 37 38 39 22 40 22 41 43 24 44 45 27 28 29 30 31 29 46 30 47 48 49 50 51 52 1 1 1 1 1 1 2 2 1 1 1 2 1 1 1 1 1 2 1 1 2 1 1 1 1 1 2 2 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 2 1 1 1 1 2 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 10.7404 6.3301 2.866 8.9282 2.866 9.7942 8.9282 4.5981 9.7942 8.0622 7.1962 10.7404 8.9282 11.3241 8.0622 5.4641 4.5981 5.4641 12.3241 4.5981 3.732 3.732 3.732 3.732 2.866 2.866 2 3.732 2 3.732 2.866 6.7976 7.5947 10.9331 7.5252 6.001 12.3241 12.9441 12.3241 4.5981 3.1951 5.135 3.1951 3.9441 4.3426 1.4631 4.269 1.4631 4.269 2.246 2.866 3.486 2.9453 3.25 -1.75 5.75 0.25 4.25 2.75 0.25 3.25 3.25 2.75 4.5547 4.75 3.75 4.25 2.75 1.25 1.75 3.75 3.25 1.75 2.75 -1.25 -0.25 -2.75 -4.75 -3.25 -3.25 -4.25 -4.25 -5.75 2.275 2.275 5.144 4.56 1.44 3.13 3.75 4.37 3.87 1.44 -0.06 3.06 -1.8326 -1.1423 -2.94 -2.94 -4.56 -4.56 -5.75 -6.37 -5.75 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 7 7 10 12 13 16 16 17 17 20 21 25 25 26 26 27 28 9 14 9 12 13 9 10 15 14 15 18 20 18 21 22 22 27 28 29 30 29 30 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 786 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 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 00000371E07B3800400000000000000000000000000100000000306080000000000040014000001E04100000000C0CE1D80633C683C00408A802255674028218016122100988004E6CC80E2622C4B99F873828E6D619D8E94790D0030E20000002000000004000000400000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[3-[(2-methyl-5-oxo-thiazolo[3,2-a]pyrimidin-7-yl)methoxy]phenyl]-2-(4-methylphenoxy)acetamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[3-[(2-methyl-5-oxo-7-thiazolo[3,2-a]pyrimidinyl)methoxy]phenyl]-2-(4-methylphenoxy)acetamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 <I>N</I>-[3-[(2-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methoxy]phenyl]-2-(4-methylphenoxy)acetamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[3-[(2-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methoxy]phenyl]-2-(4-methylphenoxy)acetamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[3-[(2-methyl-5-oxidanylidene-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methoxy]phenyl]-2-(4-methylphenoxy)ethanamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[3-[(5-keto-2-methyl-thiazolo[3,2-a]pyrimidin-7-yl)methoxy]phenyl]-2-(4-methylphenoxy)acetamide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C23H21N3O4S/c1-15-6-8-19(9-7-15)30-14-21(27)24-17-4-3-5-20(10-17)29-13-18-11-22(28)26-12-16(2)31-23(26)25-18/h3-12H,13-14H2,1-2H3,(H,24,27) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 ZRGBLCIMKQFSOE-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.3 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 435.12527733 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C23H21N3O4S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 435.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=CC=C(C=C1)OCC(=O)NC2=CC(=CC=C2)OCC3=CC(=O)N4C=C(SC4=N3)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=CC=C(C=C1)OCC(=O)NC2=CC(=CC=C2)OCC3=CC(=O)N4C=C(SC4=N3)C 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 2021.10.14 435.12527733 31 0 0 0 0 0 0 0 1 -1