53092439 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 4 4 5 6 6 6 7 7 8 8 8 9 9 10 10 12 12 13 14 15 16 16 17 18 18 18 19 20 20 21 22 22 22 23 23 23 24 25 25 26 26 27 27 28 28 29 29 30 30 31 11 17 10 12 14 25 26 24 11 14 16 9 11 13 24 39 10 15 32 33 13 19 20 15 34 17 35 22 19 21 23 36 21 37 38 40 41 42 43 44 45 25 46 47 27 28 29 48 30 49 31 50 31 51 52 1 1 1 1 2 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 2 1 1 1 1 2 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 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 9.8744 5.4641 8.0622 6.3301 4.5981 8.9282 8.0622 5.4641 7.1962 6.3301 8.9282 4.5981 4.5981 8.0622 7.1962 9.8744 10.458 2.866 3.732 3.732 2.866 11.458 2 5.4641 6.3301 7.1962 8.0622 7.1962 8.9282 8.0622 8.9282 5.9316 6.7287 6.6592 10.067 3.732 3.732 2.3291 6.001 11.458 12.078 11.458 2.31 1.4631 1.69 6.9407 6.5422 8.0622 6.6592 9.4651 8.0622 9.4651 1.6953 2 4.5 -2.5 -1.5 3 1.5 -0 2 1.5 2 1.5 0.5 3.5 3 3.3047 2.5 1.5 2 -0 0.5 2.5 2 -1 -1.5 -3 -2.5 -4 -3 -4.5 -4 1.025 1.025 3.31 3.894 2.62 -0.62 0.19 0.31 1.88 2.5 3.12 2.5369 2.31 1.4631 -1.6077 -0.9174 -1.88 -4.31 -2.69 -5.12 -4.31 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 6 6 6 7 7 9 12 12 13 14 16 18 18 20 26 26 27 28 29 30 11 17 11 14 16 9 11 15 13 19 20 15 17 19 21 21 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 2021.10.14 788 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 00000371E07B3800400000000000000000000000000100000000306080000000000040014000001E04100000000C0CE1D80633C683C00408A802255674028218016122100988004F6CC80E2622C4B99F873828E4D611D8E94790C0100E08000100000010001000020000002000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[4-methyl-2-[(2-methyl-5-oxo-thiazolo[3,2-a]pyrimidin-7-yl)methoxy]phenyl]-2-phenoxy-acetamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[4-methyl-2-[(2-methyl-5-oxo-7-thiazolo[3,2-a]pyrimidinyl)methoxy]phenyl]-2-phenoxyacetamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 <I>N</I>-[4-methyl-2-[(2-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methoxy]phenyl]-2-phenoxyacetamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[4-methyl-2-[(2-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methoxy]phenyl]-2-phenoxyacetamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[4-methyl-2-[(2-methyl-5-oxidanylidene-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methoxy]phenyl]-2-phenoxy-ethanamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[2-[(5-keto-2-methyl-thiazolo[3,2-a]pyrimidin-7-yl)methoxy]-4-methyl-phenyl]-2-phenoxy-acetamide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C23H21N3O4S/c1-15-8-9-19(25-21(27)14-29-18-6-4-3-5-7-18)20(10-15)30-13-17-11-22(28)26-12-16(2)31-23(26)24-17/h3-12H,13-14H2,1-2H3,(H,25,27) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 BBJBQPZQJSQWKC-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)NC(=O)COC2=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)NC(=O)COC2=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