67247112 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 16 9 7 7 7 7 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 2 3 3 3 4 4 4 5 5 6 7 7 7 8 8 8 9 9 9 10 10 11 11 13 14 14 14 15 15 16 17 17 18 18 19 19 20 6 12 16 7 9 12 10 11 31 12 13 13 8 21 22 10 23 24 11 25 26 27 28 29 30 14 15 32 33 16 17 18 19 34 20 35 20 36 37 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 2 2 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 2.3145 2.2222 3.1235 3.6235 3.9325 2.6235 2.2225 2 4.0245 2.6235 4.247 3.1235 3.6235 4.2113 3.8045 2.81 4.3923 2.4033 3.9856 2.9911 1.6025 2.0846 1.6134 1.4414 4.1624 4.6445 2.7614 2.0649 4.8056 4.6335 3.8925 4.7253 4.642 5.0089 1.7867 4.35 2.7389 0.0818 -1.8873 1.6696 3.8603 0.0818 -0.8692 2.1035 3.0784 2.1035 3.8603 3.0784 0.6696 -0.8692 -1.6782 -2.5918 -2.6963 -3.4008 -3.6098 -4.3143 -4.4189 2.1035 1.499 3.5632 2.8094 1.499 2.1035 4.4647 4.1293 2.8094 3.5632 4.4189 -2.0249 -1.2322 -3.336 -3.6747 -4.8159 -4.9853 8 8 8 8 8 8 8 8 8 8 8 1 1 5 5 6 15 15 16 17 18 19 6 12 12 13 13 16 17 18 19 20 20 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 307 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 00000371E073810040000000000000000000000000016000000030000000058000000001C000001D04104000000C00C11B0C311087C81000A4022262240002D0092000A809888038008888682280D9119420002890028888071080800E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-(1,4-diazepan-1-yl)-3-[(2-fluorophenyl)methyl]-1,2,4-thiadiazole IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-(1,4-diazepan-1-yl)-3-[(2-fluorophenyl)methyl]-1,2,4-thiadiazole IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-(1,4-diazepan-1-yl)-3-[(2-fluorophenyl)methyl]-1,2,4-thiadiazole IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-(1,4-diazepan-1-yl)-3-[(2-fluorophenyl)methyl]-1,2,4-thiadiazole IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-(1,4-diazepan-1-yl)-3-[(2-fluorophenyl)methyl]-1,2,4-thiadiazole IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-(1,4-diazepan-1-yl)-3-(2-fluorobenzyl)-1,2,4-thiadiazole InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C14H17FN4S/c15-12-5-2-1-4-11(12)10-13-17-14(20-18-13)19-8-3-6-16-7-9-19/h1-2,4-5,16H,3,6-10H2 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 CVCSMWJHAKBBBR-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 292.11579589 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C14H17FN4S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 292.38 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1CNCCN(C1)C2=NC(=NS2)CC3=CC=CC=C3F SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1CNCCN(C1)C2=NC(=NS2)CC3=CC=CC=C3F 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 2021.05.07 292.11579589 20 0 0 0 0 0 0 0 1 -1