1254872 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 52 17 8 8 8 8 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 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 15 16 16 17 18 18 19 19 21 21 22 22 23 24 25 26 26 26 27 28 29 29 30 30 31 31 32 15 14 17 25 24 27 23 9 10 13 11 12 14 20 23 45 11 33 34 12 35 36 37 38 39 40 15 16 17 18 19 41 21 20 42 20 43 22 44 25 46 24 28 47 27 28 29 30 48 31 49 32 50 32 51 52 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 2 1 1 1 1 1 2 1 1 2 1 1 1 2 2 1 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 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 9.7619 14.2619 15.2564 4.6783 6.7619 10.7619 12.7619 6.7619 11.2619 11.2619 12.2619 12.2619 9.7619 13.7619 9.2619 9.2619 14.2619 8.2619 8.2619 7.7619 13.8551 14.5983 6.2619 5.2619 15.4643 3.732 3.732 4.6783 2.866 2.866 2 2 11.3695 10.6793 10.6793 11.3695 12.8445 12.1542 12.1542 12.8445 9.5719 7.9519 7.9519 13.2487 6.4519 14.5335 16.0307 4.8709 2.866 2.866 1.4631 1.4631 2.0234 1.1574 -0.6792 0.3526 2.0234 0.2913 0.2913 0.2913 1.1574 -0.5747 1.1574 -0.5747 0.2913 0.2913 1.1574 -0.5747 -0.5747 1.1574 -0.5747 0.2913 -1.4882 -2.1574 1.1574 1.1574 -1.6574 1.6574 0.6574 1.9621 2.1574 0.1574 1.6574 0.6574 1.7679 1.3694 -0.7867 -1.1853 1.3694 1.7679 -1.1853 -0.7867 -1.1116 1.6943 -1.1116 -1.6171 -0.2456 -2.774 -1.9095 2.5514 2.7774 -0.4626 1.9674 0.3474 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 3 3 4 4 13 13 15 16 17 18 19 21 22 24 26 26 26 27 29 30 31 17 25 24 27 15 16 18 19 21 20 20 22 25 28 27 28 29 30 31 32 32 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 686 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 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 00000371E07B38000400000000000000000000000001224000003C608000000000004801FC00001E02100000000C0EE1982630C6C3C004408802AD52D002820800252700088801CE6EC80E6632C5B7BFD73928E4D611D8E98798DFA2EE00008000020800100001000004100020000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[3-chloro-4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]benzofuran-2-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[3-chloro-4-[4-[2-furanyl(oxo)methyl]-1-piperazinyl]phenyl]-2-benzofurancarboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 <I>N</I>-[3-chloro-4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]-1-benzofuran-2-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[3-chloro-4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]-1-benzofuran-2-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[3-chloranyl-4-[4-(furan-2-ylcarbonyl)piperazin-1-yl]phenyl]-1-benzofuran-2-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[3-chloro-4-[4-(2-furoyl)piperazino]phenyl]coumarilamide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C24H20ClN3O4/c25-18-15-17(26-23(29)22-14-16-4-1-2-5-20(16)32-22)7-8-19(18)27-9-11-28(12-10-27)24(30)21-6-3-13-31-21/h1-8,13-15H,9-12H2,(H,26,29) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 LSOHJJMBUWNBFH-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 4.6 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 449.1142338 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C24H20ClN3O4 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 449.9 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1CN(CCN1C2=C(C=C(C=C2)NC(=O)C3=CC4=CC=CC=C4O3)Cl)C(=O)C5=CC=CO5 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1CN(CCN1C2=C(C=C(C=C2)NC(=O)C3=CC4=CC=CC=C4O3)Cl)C(=O)C5=CC=CO5 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 78.9 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 449.1142338 32 0 0 0 0 0 0 0 1 2