52062162 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 17 8 7 7 7 7 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 2 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 14 15 16 16 17 17 18 18 19 19 20 20 21 21 22 13 15 7 8 11 9 10 12 6 13 15 9 23 24 10 25 26 27 28 29 30 13 31 32 14 33 34 16 35 17 36 37 18 19 20 38 21 39 22 40 22 41 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 2 1 2 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 38 39 40 41 2.866 3.675 3.5471 2.7336 2.366 2.057 4.1349 2.5526 3.7281 2.1458 3.9538 2.3269 3.366 2.9146 2.866 2.5079 2.866 3.732 2 3.732 2 2.866 4.5656 4.6489 1.951 2.5958 4.3297 3.6849 1.7151 1.6318 4.3845 4.4678 1.8962 1.8129 3.5312 2.8723 1.8913 4.269 1.4631 4.269 1.4631 -5.8623 -1.2745 1.3991 3.2262 -0.3235 -1.2745 2.2081 1.5036 3.1217 2.4172 0.4856 4.1397 -0.3235 4.9488 -1.8623 5.8623 -2.8623 -3.3623 -3.3623 -4.3623 -4.3623 -4.8623 1.7621 2.5548 1.3536 0.8851 3.2717 3.7402 2.8632 2.0705 0.0396 0.8323 4.5857 3.793 4.8839 6.3639 5.9271 -3.0523 -3.0523 -4.6723 -4.6723 8 8 8 8 8 8 8 8 8 8 8 2 2 5 5 6 17 17 18 19 20 21 13 15 6 13 15 18 19 20 21 22 22 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 354 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BA0000400000000000000000000000001600000003C400000000000000001C000001E02080000000C02C19A24300083000440AA02217210009200002C05001A8821B80ED80A66B281B7399B310064C80198A98798C8208E04000000000000000800000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[(4-allylpiperazin-1-yl)methyl]-5-(4-chlorophenyl)-1,3,4-oxadiazole IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(4-chlorophenyl)-5-[(4-prop-2-enyl-1-piperazinyl)methyl]-1,3,4-oxadiazole IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(4-chlorophenyl)-5-[(4-prop-2-enylpiperazin-1-yl)methyl]-1,3,4-oxadiazole IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(4-chlorophenyl)-5-[(4-prop-2-enylpiperazin-1-yl)methyl]-1,3,4-oxadiazole IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(4-chlorophenyl)-5-[(4-prop-2-enylpiperazin-1-yl)methyl]-1,3,4-oxadiazole IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[(4-allylpiperazino)methyl]-5-(4-chlorophenyl)-1,3,4-oxadiazole InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C16H19ClN4O/c1-2-7-20-8-10-21(11-9-20)12-15-18-19-16(22-15)13-3-5-14(17)6-4-13/h2-6H,1,7-12H2 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 HQOYDUIHPVFAOT-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 318.1247389 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C16H19ClN4O Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 318.80 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C=CCN1CCN(CC1)CC2=NN=C(O2)C3=CC=C(C=C3)Cl SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C=CCN1CCN(CC1)CC2=NN=C(O2)C3=CC=C(C=C3)Cl Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 45.4 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 318.1247389 22 0 0 0 0 0 0 0 1 -1