67601628 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 10 10 11 11 14 14 15 15 16 16 17 17 18 18 20 21 21 22 22 23 23 24 24 25 26 26 26 12 13 19 7 13 28 10 12 29 19 26 37 9 12 9 11 15 27 13 14 17 19 16 30 18 31 21 22 20 32 20 33 34 23 35 24 36 25 38 25 39 40 41 42 43 2 2 2 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 2 2 1 1 1 1 1 2 1 1 1 2 1 1 1 1 2 1 2 1 1 1 1 1 1 1 7 4 12 9 8 27 1 1 10 5 13 14 16 30 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 5.4641 8.9282 3.732 7.1962 7.1962 2.866 6.3301 5.4641 5.4641 8.0622 4.5981 6.3301 8.0622 8.9282 6.3301 8.9282 4.5981 6.3301 3.732 5.4641 9.7942 8.0622 9.7942 8.0622 8.9282 2 4.9272 7.1962 7.1962 9.4651 6.8671 4.0611 6.8671 5.4641 10.3312 7.5252 2.866 10.3312 7.5252 8.9282 2.31 1.4631 1.69 1 -1 -1 -1 1 -2.5 -0.5 -2 -1 0.5 -2.5 0.5 -0.5 1 -2.5 2 -3.5 -3.5 -2 -4 2.5 2.5 3.5 3.5 4 -2 -0.69 -1.62 1.62 0.69 -2.19 -3.81 -3.81 -4.62 2.19 2.19 -3.12 3.81 3.81 4.62 -1.4631 -1.69 -2.5369 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 4 4 5 5 7 8 8 10 11 15 16 16 17 18 21 22 23 24 7 13 10 12 12 11 15 13 17 18 21 22 20 20 23 24 25 25 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 632 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B30000000000000000000000000000000000000003C6080000000000000014000001E00100000000C08819804320082C000008802255250008200002402000888818804C80860328095319421086086008889871888808E80000000001000000000000000200000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[(Z)-[(5Z)-5-benzylidene-3,6-dioxo-piperazin-2-ylidene]methyl]-N-methyl-benzamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[(Z)-[(5Z)-3,6-dioxo-5-(phenylmethylene)-2-piperazinylidene]methyl]-N-methylbenzamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[(<I>Z</I>)-[(5<I>Z</I>)-5-benzylidene-3,6-dioxopiperazin-2-ylidene]methyl]-<I>N</I>-methylbenzamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[(Z)-[(5Z)-5-benzylidene-3,6-dioxopiperazin-2-ylidene]methyl]-N-methylbenzamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[(Z)-[(5Z)-3,6-bis(oxidanylidene)-5-(phenylmethylidene)piperazin-2-ylidene]methyl]-N-methyl-benzamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[(Z)-[(5Z)-5-benzal-3,6-diketo-piperazin-2-ylidene]methyl]-N-methyl-benzamide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C20H17N3O3/c1-21-18(24)15-10-6-5-9-14(15)12-17-20(26)22-16(19(25)23-17)11-13-7-3-2-4-8-13/h2-12H,1H3,(H,21,24)(H,22,26)(H,23,25)/b16-11-,17-12- InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 QEXJYHFLJKHWEV-LSQIQBGYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.2 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 347.12699141 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C20H17N3O3 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 347.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CNC(=O)C1=CC=CC=C1C=C2C(=O)NC(=CC3=CC=CC=C3)C(=O)N2 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CNC(=O)C1=CC=CC=C1/C=C\2/C(=O)N/C(=C\C3=CC=CC=C3)/C(=O)N2 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 87.3 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 347.12699141 26 0 0 0 2 2 0 0 1 -1