67245032 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 16 9 7 7 7 7 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 2 3 3 3 4 4 4 5 5 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 12 14 15 15 15 16 16 17 17 18 18 19 19 20 20 6 13 21 7 9 13 8 10 28 13 14 14 10 11 22 9 12 23 24 25 26 27 29 30 31 32 33 34 15 16 35 36 17 18 19 37 20 38 21 39 21 40 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 7 3 10 11 22 3 1 8 4 9 12 23 3 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 2.923 3.1929 3.732 3.732 4.5411 3.232 2.866 4.5981 4.5981 2.866 2 5.4641 3.732 4.232 4.8198 4.4131 5.0009 3.4186 4.5942 3.0118 3.5996 2.866 4.5981 4.8101 5.2087 2.654 2.2554 3.732 1.69 1.4631 2.31 5.7741 6.001 5.1541 5.3338 5.2505 5.6175 3.0542 4.9586 2.3952 0.6032 -4.811 2.191 4.191 0.6032 -0.3478 2.691 3.691 2.691 3.691 2.191 4.191 1.191 -0.3478 -1.1568 -2.0704 -2.8794 -2.1749 -3.793 -3.0885 -3.8975 2.071 4.311 2.1084 2.7987 4.2736 3.5834 4.811 2.728 1.881 1.6541 3.6541 4.501 4.728 -1.5035 -0.7108 -2.8146 -1.6733 -4.2945 -3.1533 8 8 8 8 8 3 3 8 8 8 8 8 8 1 1 5 5 6 7 8 16 16 17 18 19 20 6 13 13 14 14 11 12 17 18 19 20 21 21 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 338 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07381004000000000000000000000000001600000003C400000000000000001C000001D04104000000C28C11B0C331087C81000A4022262240002D0092000A80988803800888868228099119420002890028888071080800E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-(2,5-dimethylpiperazin-1-yl)-3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazole IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-(2,5-dimethyl-1-piperazinyl)-3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazole IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-(2,5-dimethylpiperazin-1-yl)-3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazole IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-(2,5-dimethylpiperazin-1-yl)-3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazole IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-(2,5-dimethylpiperazin-1-yl)-3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazole IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-(2,5-dimethylpiperazino)-3-(4-fluorobenzyl)-1,2,4-thiadiazole InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C15H19FN4S/c1-10-9-20(11(2)8-17-10)15-18-14(19-21-15)7-12-3-5-13(16)6-4-12/h3-6,10-11,17H,7-9H2,1-2H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 AMLVFMHRCCFLDZ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 306.13144596 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C15H19FN4S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 306.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1CNC(CN1C2=NC(=NS2)CC3=CC=C(C=C3)F)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1CNC(CN1C2=NC(=NS2)CC3=CC=C(C=C3)F)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 69.3 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 306.13144596 21 2 0 2 0 0 0 0 1 -1