17575167 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 53 54 55 56 57 58 16 8 8 8 7 7 7 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 1 1 1 1 1 1 1 1 2 2 3 4 5 5 5 6 6 6 7 7 7 8 9 9 10 10 11 11 11 12 12 12 13 13 14 14 15 16 16 16 18 18 19 19 19 20 20 20 22 22 22 23 23 23 25 25 26 26 27 28 29 30 30 30 31 31 31 17 21 13 14 15 32 11 12 15 18 19 20 8 21 24 17 21 32 24 58 13 33 34 14 35 36 37 38 39 40 16 17 41 42 25 26 30 43 44 31 45 46 27 28 29 24 27 32 28 47 29 48 49 50 51 52 53 54 55 56 57 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 2 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 23 24 32 27 22 49 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 53 54 55 56 57 58 6.4103 11.4939 7.9939 2.866 9.4939 2.866 5.4641 6.4103 4.5981 4.5981 9.9939 9.9939 10.9939 10.9939 8.4939 7.9939 6.9939 2.866 2 3.732 5.4641 2.866 3.732 4.5981 3.732 2 2.866 3.732 2 2 3.732 3.732 10.1016 9.4113 9.4113 10.1016 11.5765 10.8863 10.8863 11.5765 8.5765 7.8863 1.3894 1.788 3.9441 4.3426 4.269 1.4631 2.3291 4.269 1.4631 2.62 2 1.38 4.352 3.732 3.112 5.135 -3.1887 -3.25 -4.116 -3.384 -3.25 2.616 -1.884 -1.5792 -3.384 -0.384 -2.384 -4.116 -2.384 -4.116 -3.25 -2.384 -2.384 1.616 3.116 3.116 -2.884 -0.384 -1.884 -1.384 1.116 1.116 -1.384 0.116 0.116 4.116 4.116 -2.884 -1.7734 -2.1719 -4.3281 -4.7266 -2.1719 -1.7734 -4.7266 -4.3281 -2.1719 -1.7734 3.2237 2.5334 2.5334 3.2237 1.426 1.426 -1.694 -0.194 -0.194 4.116 4.736 4.116 4.116 4.736 4.116 -0.074 8 8 8 8 8 8 18 18 22 22 25 26 25 26 28 29 28 29 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 852 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 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07BB0004000000000000000000000000001000000003C4080000000000040010000001E04180000000C08E1D80633C083400408A80227727400921001E102101988013864D80A202AE0D991872008608E00D8C9871080000E08000000000000001000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (6E)-6-[[4-(diethylamino)phenyl]methylene]-5-imino-2-(2-morpholino-2-oxo-ethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (6E)-6-[[4-(diethylamino)phenyl]methylidene]-5-imino-2-[2-(4-morpholinyl)-2-oxoethyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (6<I>E</I>)-6-[[4-(diethylamino)phenyl]methylidene]-5-imino-2-(2-morpholin-4-yl-2-oxoethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (6E)-6-[[4-(diethylamino)phenyl]methylidene]-5-imino-2-(2-morpholin-4-yl-2-oxoethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (6E)-5-azanylidene-6-[[4-(diethylamino)phenyl]methylidene]-2-(2-morpholin-4-yl-2-oxidanylidene-ethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (6E)-6-[4-(diethylamino)benzylidene]-5-imino-2-(2-keto-2-morpholino-ethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C22H26N6O3S/c1-3-26(4-2)16-7-5-15(6-8-16)13-17-20(23)28-22(24-21(17)30)32-18(25-28)14-19(29)27-9-11-31-12-10-27/h5-8,13,23H,3-4,9-12,14H2,1-2H3/b17-13+,23-20? InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 IZQQXHGHOWQDNH-GOIUDQGLSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.4 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 454.17870989 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C22H26N6O3S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 454.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCN(CC)C1=CC=C(C=C1)C=C2C(=N)N3C(=NC2=O)SC(=N3)CC(=O)N4CCOCC4 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCN(CC)C1=CC=C(C=C1)/C=C/2\C(=N)N3C(=NC2=O)SC(=N3)CC(=O)N4CCOCC4 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 127 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 454.17870989 32 0 0 0 1 1 0 0 1 -1