44063587 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 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 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 13 14 14 15 16 16 17 17 18 18 19 19 20 20 21 22 23 23 24 24 25 13 22 25 7 8 11 9 10 13 12 14 36 12 15 9 26 27 10 28 29 30 31 32 33 12 34 35 16 15 17 18 19 37 20 38 21 39 22 40 21 41 42 23 24 43 25 44 45 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 1 1 1 1 1 1 1 2 1 1 2 1 1 2 1 1 16 13 37 19 40 22 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 7.7619 11.3497 6.7619 7.7619 4.6783 4.6783 6.2619 7.7619 6.7619 8.2619 6.2619 5.2619 8.2619 3.732 3.732 9.2619 2.866 2.866 9.7619 2 2 10.7619 11.3497 12.3007 12.3007 5.7869 5.7869 8.3445 7.6542 6.1793 6.8695 8.7368 8.7368 6.8445 6.1542 4.8709 9.5719 2.866 2.866 9.4519 1.4631 1.4631 11.1581 12.8023 12.8023 -2.4576 -3.2666 1.0065 -0.7255 2.6773 1.0678 0.1405 1.0065 -0.7255 0.1405 1.8725 1.8725 -1.5916 2.3725 1.3725 -1.5916 2.8725 0.8725 -2.4576 2.3725 1.3725 -2.4576 -1.6486 -1.9576 -2.9576 0.539 -0.258 1.2186 1.6171 -0.9376 -1.3361 -0.258 0.539 2.0846 2.4831 3.2666 -1.0546 3.4925 0.2525 -2.9945 2.6825 1.0625 -1.0589 -1.5932 -3.322 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 2 2 5 5 6 6 14 14 15 17 18 20 22 23 24 22 25 12 14 12 15 15 17 18 20 21 21 23 24 25 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 490 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 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 00000371E07BB0000000000000000000000000000001624000003C400000000000005801FC00001E0010000000080CE1970631D4B7C99440A801AF72F40082882DA532A00999213E7CD88C6EB2C4BD9B963928ECD613C8E9A79800000000000000000000200000000000000040000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (E)-1-[4-(1H-benzimidazol-2-ylmethyl)piperazin-1-yl]-3-(2-furyl)prop-2-en-1-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (E)-1-[4-(1H-benzimidazol-2-ylmethyl)-1-piperazinyl]-3-(2-furanyl)-2-propen-1-one IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (<I>E</I>)-1-[4-(1<I>H</I>-benzimidazol-2-ylmethyl)piperazin-1-yl]-3-(furan-2-yl)prop-2-en-1-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (E)-1-[4-(1H-benzimidazol-2-ylmethyl)piperazin-1-yl]-3-(furan-2-yl)prop-2-en-1-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (E)-1-[4-(1H-benzimidazol-2-ylmethyl)piperazin-1-yl]-3-(furan-2-yl)prop-2-en-1-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (E)-1-[4-(1H-benzimidazol-2-ylmethyl)piperazino]-3-(2-furyl)prop-2-en-1-one InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C19H20N4O2/c24-19(8-7-15-4-3-13-25-15)23-11-9-22(10-12-23)14-18-20-16-5-1-2-6-17(16)21-18/h1-8,13H,9-12,14H2,(H,20,21)/b8-7+ InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 MGJAQGIWVWIQBM-BQYQJAHWSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 1.8 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 336.15862589 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C19H20N4O2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 336.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1CN(CCN1CC2=NC3=CC=CC=C3N2)C(=O)C=CC4=CC=CO4 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1CN(CCN1CC2=NC3=CC=CC=C3N2)C(=O)/C=C/C4=CC=CO4 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 65.4 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 336.15862589 25 0 0 0 1 1 0 0 1 -1