5074 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 59 16 9 9 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 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 2 3 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 13 13 13 14 14 14 15 15 16 16 17 17 18 18 19 21 21 22 22 23 23 24 24 26 26 26 27 27 28 28 29 29 30 30 31 31 34 25 34 32 33 20 8 9 13 20 25 31 19 25 10 35 36 11 37 38 12 39 40 12 41 42 15 14 43 44 16 45 46 17 18 19 20 21 23 22 24 26 27 47 28 48 29 49 30 50 51 52 53 32 54 33 55 32 56 33 57 34 58 59 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 2 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 2 1 2 1 1 1 1 1 2 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 59 13.3385 2 5.4641 11.5263 8.0622 12.3923 11.5263 7.1962 8.0622 6.3301 7.1962 6.3301 8.9282 9.7942 5.4641 10.6603 4.5981 5.4641 10.6603 11.5263 4.5981 4.5981 3.732 6.3301 12.3923 9.7942 3.732 4.5981 2.866 6.3301 13.3385 2.866 5.4641 13.9221 6.7976 7.5947 8.6728 8.2742 5.7196 6.1181 7.5947 6.7976 8.5297 9.3267 10.1928 9.3957 5.135 4.0611 3.732 6.8671 9.4842 9.2573 10.1042 3.732 4.0611 2.3291 6.8671 13.5311 14.5421 -3.5547 -2.25 3.75 -0.75 -1.75 -2.25 -3.75 -2.25 -0.75 -1.75 -0.25 -0.75 -2.25 -1.75 -0.25 -2.25 -0.75 0.75 -3.25 -1.75 -1.75 1.25 -0.25 1.25 -3.25 -3.75 -2.25 2.25 -0.75 2.25 -1.9453 -1.75 2.75 -2.75 -2.725 -2.725 -0.8577 -0.1674 -1.6423 -2.3326 0.2249 0.2249 -2.725 -2.725 -1.275 -1.275 -2.06 0.94 0.37 0.94 -3.2131 -4.06 -4.2869 -2.87 2.56 -0.44 2.56 -1.356 -2.75 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 16 16 17 17 18 18 21 22 23 24 27 28 29 30 31 25 34 20 25 31 19 25 19 20 21 23 22 24 27 28 29 30 32 33 32 33 34 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 877 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 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B21804000000000000000000000000001000000003C6081000000000040014000001F04000000000C08C5D80CB30083000008A802255674008210016002000988010800C80820328099108420002082008889471480C00E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 6-[2-[4-[bis(4-fluorophenyl)methylene]-1-piperidyl]ethyl]-7-methyl-thiazolo[3,2-a]pyrimidin-5-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 6-[2-[4-[bis(4-fluorophenyl)methylidene]-1-piperidinyl]ethyl]-7-methyl-5-thiazolo[3,2-a]pyrimidinone IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 6-[2-[4-[bis(4-fluorophenyl)methylidene]piperidin-1-yl]ethyl]-7-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 6-[2-[4-[bis(4-fluorophenyl)methylidene]piperidin-1-yl]ethyl]-7-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 6-[2-[4-[bis(4-fluorophenyl)methylidene]piperidin-1-yl]ethyl]-7-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 6-[2-[4-[bis(4-fluorophenyl)methylene]piperidino]ethyl]-7-methyl-thiazolo[3,2-a]pyrimidin-5-one InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C27H25F2N3OS/c1-18-24(26(33)32-16-17-34-27(32)30-18)12-15-31-13-10-21(11-14-31)25(19-2-6-22(28)7-3-19)20-4-8-23(29)9-5-20/h2-9,16-17H,10-15H2,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 JUQLTPCYUFPYKE-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 5.2 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 477.16863993 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C27H25F2N3OS Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 477.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=C(C(=O)N2C=CSC2=N1)CCN3CCC(=C(C4=CC=C(C=C4)F)C5=CC=C(C=C5)F)CC3 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=C(C(=O)N2C=CSC2=N1)CCN3CCC(=C(C4=CC=C(C=C4)F)C5=CC=C(C=C5)F)CC3 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 61.2 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 477.16863993 34 0 0 0 0 0 0 0 1 -1