71259430 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 10 10 11 11 11 13 13 14 14 15 15 16 17 18 18 19 20 20 20 6 12 17 7 8 11 9 10 12 12 16 16 9 21 22 10 23 24 25 26 27 28 13 29 30 14 15 17 31 18 32 20 19 19 33 34 35 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 2 1 1 1 2 1 1 2 1 1 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 2.057 6.3301 2.866 2.866 3.675 2.366 2 3.732 2 3.732 2.866 2.866 3.732 4.5981 3.732 3.366 5.4641 4.5981 5.4641 3.9538 1.788 1.3894 4.3426 3.9441 1.3894 1.788 3.9441 4.3426 2.654 2.2554 4.5981 3.1951 4.5981 6.001 3.4522 4.3182 4.4554 -2.4139 2.1739 1.1739 -0.8261 -2.4139 -3.3649 0.6739 0.6739 -0.3261 -0.3261 2.1739 -1.8261 2.6739 2.1739 3.6739 -3.3649 2.6739 4.1739 3.6739 -4.1739 1.2565 0.5663 0.5663 1.2565 -0.2184 -0.9087 -0.9087 -0.2184 2.7565 2.0663 1.5539 3.9839 4.7939 3.9839 -4.5384 -4.6755 -3.8095 8 8 8 8 8 8 8 8 8 8 8 1 1 5 5 6 13 13 14 15 17 18 6 12 12 16 16 14 15 17 18 19 19 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 312 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 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07381004000000000000000000000000001600000003C400000000000000001C000001D04004000000C00C11B0C331087081000A4022262240082D0092000A80988001804888868228099119420086880028888071080000E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-3-methyl-1,2,4-thiadiazole IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-[4-[(3-fluorophenyl)methyl]-1-piperazinyl]-3-methyl-1,2,4-thiadiazole IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-3-methyl-1,2,4-thiadiazole IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-3-methyl-1,2,4-thiadiazole IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-3-methyl-1,2,4-thiadiazole IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-[4-(3-fluorobenzyl)piperazino]-3-methyl-1,2,4-thiadiazole InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C14H17FN4S/c1-11-16-14(20-17-11)19-7-5-18(6-8-19)10-12-3-2-4-13(15)9-12/h2-4,9H,5-8,10H2,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 BXHSZGLGHUNJTL-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 292.11579589 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C14H17FN4S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 292.38 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=NSC(=N1)N2CCN(CC2)CC3=CC(=CC=C3)F SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=NSC(=N1)N2CCN(CC2)CC3=CC(=CC=C3)F Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 60.5 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 292.11579589 20 0 0 0 0 0 0 0 1 -1