68053575 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 8 7 7 7 7 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 2 2 2 3 3 4 4 4 5 5 6 6 7 8 9 9 10 10 11 11 12 12 13 13 13 14 15 15 17 18 18 19 20 20 20 16 6 8 13 7 8 16 20 30 17 19 7 9 10 12 14 21 11 22 14 16 15 17 23 24 25 26 18 27 28 19 29 31 32 33 34 2 1 1 1 1 2 1 1 1 1 2 2 1 1 1 2 1 2 1 1 1 1 2 1 1 1 1 2 1 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 3.732 7.2764 7.2764 2.866 10.36 6.3301 6.3301 7.86 5.4641 5.4641 4.5981 8.86 7.587 4.5981 9.36 3.732 9.36 10.36 10.86 2 5.4641 5.4641 8.1763 7.7796 6.9977 4.0611 9.05 9.05 10.67 2.866 11.48 1.69 1.4631 2.31 -1.8776 0.9271 -0.6824 -0.3776 0.9884 0.6224 -0.3776 0.1224 1.1224 -0.8776 -0.3776 0.1224 1.8776 0.6224 -0.7437 -0.8776 0.9884 -0.7437 0.1224 -0.8776 1.7424 -1.4976 1.685 2.467 2.0702 0.9324 -1.2806 1.5253 -1.2806 0.2424 0.1224 -0.3407 -1.1876 -1.4146 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 2 2 3 3 5 5 6 6 7 9 10 11 12 12 15 18 6 8 7 8 17 19 7 9 10 14 11 14 15 17 18 19 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 362 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 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 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371C073A0000000000000000000000000000001600000003C400000000000005801FC00001E00100000000C08C19F043FD0B7CC1000A8033777740082802D3512A009D8A13874D88868F2C0DD91942108688202C8C9A71C89009E08000040000000201000008000000040000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N,1-dimethyl-2-(3-pyridyl)benzimidazole-5-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N,1-dimethyl-2-(3-pyridinyl)-5-benzimidazolecarboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>,1-dimethyl-2-pyridin-3-ylbenzimidazole-5-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N,1-dimethyl-2-pyridin-3-ylbenzimidazole-5-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N,1-dimethyl-2-pyridin-3-yl-benzimidazole-5-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N,1-dimethyl-2-(3-pyridyl)benzimidazole-5-carboxamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C15H14N4O/c1-16-15(20)10-5-6-13-12(8-10)18-14(19(13)2)11-4-3-7-17-9-11/h3-9H,1-2H3,(H,16,20) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 CXKYCPLLSZUGFL-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 1.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 266.11676108 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C15H14N4O Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 266.30 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CNC(=O)C1=CC2=C(C=C1)N(C(=N2)C3=CN=CC=C3)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CNC(=O)C1=CC2=C(C=C1)N(C(=N2)C3=CN=CC=C3)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 59.8 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 266.11676108 20 0 0 0 0 0 0 0 1 -1