46942483 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 53 54 55 56 57 58 59 8 8 7 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 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 1 1 1 1 1 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 13 14 14 15 15 16 16 16 17 18 19 19 20 20 20 21 21 21 22 22 25 25 26 26 27 28 28 29 30 31 32 32 32 23 29 24 8 9 12 10 11 13 19 24 50 7 30 32 31 10 33 34 11 35 36 37 38 39 40 14 15 41 42 43 17 44 18 45 17 18 19 46 47 48 49 22 23 28 23 24 26 25 27 30 31 27 52 51 29 53 54 55 56 57 58 59 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 2 1 1 2 1 1 1 1 2 1 2 1 1 2 1 1 1 1 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 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 10.7404 9.7942 4.5981 2.866 8.0622 9.4282 8.4282 3.732 4.5981 2.866 3.732 5.4641 2 5.4641 6.3301 7.1962 6.3301 7.1962 8.0622 9.7942 8.9282 8.9282 9.7942 8.9282 8.9282 8.0622 8.0622 10.7404 11.3241 9.7372 8.1192 10.016 4.1306 3.3335 4.8101 5.2087 2.654 2.2554 3.3335 4.1306 1.69 1.4631 2.31 4.9272 6.3301 6.3301 7.7331 8.2742 8.6728 7.5252 7.5252 7.5252 10.9331 11.9441 10.3269 7.5295 10.5176 10.3804 9.5144 0.5213 -1.1739 -4.1739 -5.1739 -1.1739 4.8649 4.8649 -3.6739 -5.1739 -4.1739 -5.6739 -3.6739 -5.6739 -2.6739 -4.1739 -2.6739 -2.1739 -3.6739 -2.1739 1.8261 0.3261 2.3261 0.8261 -0.6739 3.3261 0.8261 1.8261 2.1308 1.3261 3.9139 3.9139 5.6739 -3.199 -3.199 -5.7565 -5.0663 -3.5913 -4.2816 -6.1489 -6.1489 -5.137 -5.9839 -6.2109 -2.3639 -4.7939 -1.5539 -3.9839 -2.7565 -2.0663 -0.8639 2.1361 0.5161 2.7201 1.3261 3.7223 3.7223 5.3095 6.1755 6.0384 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 6 6 7 12 12 14 15 16 16 20 20 20 21 21 22 25 25 26 28 23 29 7 30 31 14 15 17 18 17 18 22 23 28 23 26 27 30 31 27 29 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 632 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 1 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 00000371E07BB0000000000000000000000000000001624000003C608000000000004801FC00001E00180000000C0CE19A063EC6D3C80440AA02BD77D400920C0035A20018D8A12E6CD80C66BECCF5DB96BD68E6EE11C8E98798D9F28EC8000300001800009000060000300000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-4-(1-methylpyrazol-4-yl)benzofuran-7-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[[4-(4-methyl-1-piperazinyl)phenyl]methyl]-4-(1-methyl-4-pyrazolyl)-7-benzofurancarboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-4-(1-methylpyrazol-4-yl)-1-benzofuran-7-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-4-(1-methylpyrazol-4-yl)-1-benzofuran-7-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-4-(1-methylpyrazol-4-yl)-1-benzofuran-7-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[4-(4-methylpiperazino)benzyl]-4-(1-methylpyrazol-4-yl)benzofuran-7-carboxamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C25H27N5O2/c1-28-10-12-30(13-11-28)20-5-3-18(4-6-20)15-26-25(31)23-8-7-21(19-16-27-29(2)17-19)22-9-14-32-24(22)23/h3-9,14,16-17H,10-13,15H2,1-2H3,(H,26,31) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 APQBEOIYFVLRJI-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 429.21647512 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C25H27N5O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 429.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CN1CCN(CC1)C2=CC=C(C=C2)CNC(=O)C3=C4C(=C(C=C3)C5=CN(N=C5)C)C=CO4 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CN1CCN(CC1)C2=CC=C(C=C2)CNC(=O)C3=C4C(=C(C=C3)C5=CN(N=C5)C)C=CO4 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 66.5 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 429.21647512 32 0 0 0 0 0 0 0 1 -1