3161426 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 8 8 8 8 8 7 7 7 7 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 4 -1 9 1 1 2 2 3 4 5 6 6 6 7 7 7 8 8 8 9 10 10 10 11 11 11 12 12 13 13 14 14 15 16 16 16 17 17 18 18 19 19 19 20 20 21 21 23 23 23 24 25 26 26 27 27 15 25 28 24 9 9 10 11 14 12 13 15 22 24 48 28 12 29 30 13 31 32 33 34 35 36 17 18 16 19 37 38 20 39 21 40 23 41 42 22 43 22 44 45 46 47 25 26 27 49 28 50 2 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 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 2 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 4.5981 5.4071 5.4641 5.2791 6.6804 3.732 3.732 3.732 5.6859 4.5981 2.866 4.5981 2.866 3.732 3.732 2.866 4.5981 2.866 2.866 4.5981 2.866 3.732 2 4.5981 4.5981 3.7891 4.0981 5.0981 5.2087 4.8101 2.654 2.2554 4.8101 5.2087 2.2554 2.654 2.654 2.2554 5.135 2.3291 3.0781 3.4766 5.135 2.3291 1.69 1.4631 2.31 3.1951 3.1994 3.7336 -5.3807 4.2071 2.1193 6.8807 5.8626 -1.8807 -3.8807 2.1193 5.9672 -2.3807 -2.3807 -3.3807 -3.3807 -0.8807 -4.8807 -5.3807 -0.3807 -0.3807 -6.3807 0.6193 0.6193 1.1193 -6.8807 2.6193 3.6193 4.2071 5.1581 5.1581 -2.4884 -1.7981 -1.7981 -2.4884 -3.9633 -3.273 -3.273 -3.9633 -4.7981 -5.4884 -0.6907 -0.6907 -6.9633 -6.273 0.9293 0.9293 -6.3438 -7.1907 -7.4176 2.4293 4.0155 5.6597 8 8 8 8 8 8 8 8 8 8 8 2 2 14 14 17 18 20 21 25 26 27 25 28 17 18 20 21 22 22 26 27 28 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 565 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 1 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 00000371E07BB8000000000000000000000000000001200000003C400000000000000001C000001E0014000000080CC1900432C483D044408900A55253028208002D2200288801CE6CCA0E6632C4B5BF9F3928E4D611D8E987BC17020000008000000000000001000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[4-(4-butanoylpiperazin-1-yl)phenyl]-5-nitro-furan-2-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-nitro-N-[4-[4-(1-oxobutyl)-1-piperazinyl]phenyl]-2-furancarboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 <I>N</I>-[4-(4-butanoylpiperazin-1-yl)phenyl]-5-nitrofuran-2-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[4-(4-butanoylpiperazin-1-yl)phenyl]-5-nitrofuran-2-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[4-(4-butanoylpiperazin-1-yl)phenyl]-5-nitro-furan-2-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[4-(4-butyrylpiperazino)phenyl]-5-nitro-2-furamide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C19H22N4O5/c1-2-3-17(24)22-12-10-21(11-13-22)15-6-4-14(5-7-15)20-19(25)16-8-9-18(28-16)23(26)27/h4-9H,2-3,10-13H2,1H3,(H,20,25) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 RKKRRTPSRDKVHY-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.5 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 386.15901982 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C19H22N4O5 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 386.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCC(=O)N1CCN(CC1)C2=CC=C(C=C2)NC(=O)C3=CC=C(O3)[N+](=O)[O-] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCC(=O)N1CCN(CC1)C2=CC=C(C=C2)NC(=O)C3=CC=C(O3)[N+](=O)[O-] Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 112 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 386.15901982 28 0 0 0 0 0 0 0 1 2