53043772 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 18 18 19 19 20 20 21 22 23 23 23 24 24 26 26 26 27 27 28 28 29 30 31 31 31 9 14 12 16 23 24 13 25 9 11 13 9 10 17 25 43 12 15 14 32 33 34 15 18 35 19 20 21 22 36 37 38 21 39 22 40 41 42 25 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 2 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 2 1 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 15.9366 11.5263 5.4641 14.1244 7.1962 14.9904 14.1244 8.0622 14.9904 13.2583 15.9366 12.3923 14.1244 16.5202 13.2583 10.6603 8.9282 17.5202 9.7942 10.6603 8.9282 9.7942 6.3301 4.5981 7.1962 2.866 3.732 4.5981 2.866 3.732 2 16.1292 11.9938 12.7908 12.7214 17.5202 18.1402 17.5202 9.7942 11.1972 8.3913 9.7942 8.0622 5.9316 6.7287 3.732 5.135 2.3291 3.732 1.69 1.4631 2.31 0.1953 0.5 -1 3 -0 1.5 0 -1.5 0.5 0.5 1.8047 0 2 1 1.5 0 -1 1 0.5 -1 0 -1.5 -1.5 -1.5 -1 -2.5 -1 -2.5 -1.5 -3 -3 2.394 -0.4749 -0.4749 1.81 0.38 1 1.62 1.12 -1.31 0.31 -2.12 -2.12 -1.975 -1.975 -0.38 -2.81 -1.19 -3.62 -2.4631 -3.31 -3.5369 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 11 13 16 16 17 17 19 20 24 24 26 26 27 28 9 14 9 11 13 9 10 15 14 15 19 20 21 22 21 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 2021.10.14 778 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 00000371E07B3800400000000000000000000000000100000000306080000000000040014000001E04100000000C0CE1D80633C683C00408A802255674028218016122100988004E6CC80E2622C4B99F873828E4D611D8E947B0C0000E20400000000000004080000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[4-[(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-[4-[(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>-[4-[(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-[4-[(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-[4-[(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-[4-[(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/c1-15-3-7-19(8-4-15)30-14-21(27)24-17-5-9-20(10-6-17)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 KYMSJXRVTJKHPK-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=C(C=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=C(C=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