2980954 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 51 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 6 6 6 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 17 17 18 18 19 19 20 20 22 22 23 23 24 24 25 25 26 27 28 29 29 30 30 15 28 31 27 9 9 10 11 14 12 13 15 21 27 46 31 12 32 33 13 34 35 36 37 38 39 16 17 18 19 40 20 41 22 23 21 42 21 43 24 44 25 45 26 47 26 48 49 28 29 30 50 31 51 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 2 1 2 1 2 1 1 1 1 1 2 1 2 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 51 5.4641 6.2731 6.3301 6.1452 7.5464 4.5981 4.5981 4.5981 6.5519 5.4641 3.732 5.4641 3.732 4.5981 4.5981 5.4641 3.732 3.732 5.4641 3.732 4.5981 3.732 2.866 2.866 2 2 5.4641 5.4641 4.6551 4.9641 5.9641 6.0747 5.6762 3.52 3.1215 5.6762 6.0747 3.1215 3.52 6.001 3.1951 6.001 3.1951 4.269 2.866 4.0611 2.866 1.4631 1.4631 4.0654 4.5997 -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 -0.3807 -0.3807 -5.3807 0.6193 0.6193 1.1193 -6.3807 -4.8807 -6.8807 -5.3807 -6.3807 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 -0.6907 -0.6907 0.9293 0.9293 -6.6907 -4.2607 2.4293 -7.5007 -5.0707 -6.6907 4.0155 5.6597 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 2 2 14 14 16 17 18 18 19 20 22 23 24 25 28 29 30 28 31 16 17 19 20 22 23 21 21 24 25 26 26 29 30 31 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 647 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 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07BB8000000000000000000000000000001200000003C608000000000000001D000001E00140000000C0CC1980430C483D044408902A55253028208002D2200288801CE6CCA0E6632C4B5BF9F3928E4D611D8E987BC9F028E00008000000000000001000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[4-(4-benzoylpiperazin-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 N-[4-(4-benzoyl-1-piperazinyl)phenyl]-5-nitro-2-furancarboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 <I>N</I>-[4-(4-benzoylpiperazin-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-benzoylpiperazin-1-yl)phenyl]-5-nitrofuran-2-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-nitro-N-[4-[4-(phenylcarbonyl)piperazin-1-yl]phenyl]furan-2-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[4-(4-benzoylpiperazino)phenyl]-5-nitro-2-furamide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C22H20N4O5/c27-21(19-10-11-20(31-19)26(29)30)23-17-6-8-18(9-7-17)24-12-14-25(15-13-24)22(28)16-4-2-1-3-5-16/h1-11H,12-15H2,(H,23,27) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 UQNMPZMKCQSVEQ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.4 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 420.14336975 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C22H20N4O5 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 420.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1CN(CCN1C2=CC=C(C=C2)NC(=O)C3=CC=C(O3)[N+](=O)[O-])C(=O)C4=CC=CC=C4 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1CN(CCN1C2=CC=C(C=C2)NC(=O)C3=CC=C(O3)[N+](=O)[O-])C(=O)C4=CC=CC=C4 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 2021.10.14 420.14336975 31 0 0 0 0 0 0 0 1 -1