51360316 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 60 61 62 16 8 8 8 7 7 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 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 2 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 12 12 12 13 13 13 14 14 14 15 15 16 16 17 17 17 18 18 21 22 23 23 24 24 25 25 26 26 27 27 28 29 29 30 31 31 32 32 33 34 35 36 36 36 37 37 21 30 19 33 36 34 37 15 16 17 12 18 19 19 22 48 10 20 27 11 20 11 13 14 38 15 39 40 16 41 42 43 44 45 46 20 21 47 22 23 24 25 26 49 29 50 28 51 28 52 31 32 53 30 54 55 33 56 35 57 34 35 58 37 59 60 61 62 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 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 2 1 2 1 1 2 1 1 1 1 2 1 2 1 1 1 1 1 1 1 17 5 20 21 47 3 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 60 61 62 9.3385 3.534 13.1532 13.1532 7.1003 4.1659 2.5655 9.6611 8.0785 9.5566 8.5785 5.144 5.453 5.8132 6.4312 6.7913 8.0785 3.7623 3.4277 8.7476 8.3875 2.768 4.1675 7.7997 2.1788 3.5783 10.5272 2.584 8.3875 9.3385 11.3932 10.5272 12.2592 12.2592 11.3932 14.0592 14.0592 4.7292 5.4314 4.8391 5.2874 6.0454 6.957 6.1989 6.8129 7.4053 7.8869 2 4.784 7.1797 1.5623 3.8295 2.2187 8.1959 9.8401 11.3932 9.9902 11.3932 14.2683 14.6701 14.6701 14.2683 1.7067 1.2752 -0.7379 1.3314 0.2387 -0.385 -0.214 -0.7032 -1.0396 -1.6978 -1.9057 -0.1771 0.774 -0.9202 0.9819 -0.7123 0.4466 -1.2935 0.2808 -0.2965 1.3977 -1.1872 -2.2077 2.2067 -1.9952 -3.0157 -0.2032 -2.9095 3.0157 2.7067 -0.7032 0.7968 -0.2032 0.7968 1.2968 -0.2241 0.8176 0.2837 1.3936 0.8603 -1.2488 -1.4951 1.3104 1.5567 -1.332 -0.7986 -0.143 0.0401 -2.2736 2.2067 -1.9294 -3.5826 -3.4104 3.6054 3.0711 -1.3232 1.1068 1.9168 -0.8077 -0.118 0.7115 1.4013 8 8 8 8 8 8 8 8 8 8 8 3 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 6 6 7 7 8 8 9 9 10 17 18 18 21 22 23 24 25 26 27 27 29 31 32 33 34 21 30 18 19 19 22 10 20 11 20 11 21 22 23 24 25 26 29 28 28 31 32 30 33 35 34 35 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 817 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 8 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 00000371E07BB000400000000000000000000000000162C480003C688100000000005891F400001E0418000000082CE5D306B1D787C80408AE0026627400830CA3212A905D88183EFC888D6622E4F99B96382AEED61BEAE827B050030000400002000040200080000400008040000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[1-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]-(2-thienyl)methyl]-4-piperidyl]-1H-benzimidazol-2-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[1-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-tetrazolyl]-thiophen-2-ylmethyl]-4-piperidinyl]-1H-benzimidazol-2-one IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[1-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]-thiophen-2-ylmethyl]piperidin-4-yl]-1<I>H</I>-benzimidazol-2-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[1-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]-thiophen-2-ylmethyl]piperidin-4-yl]-1H-benzimidazol-2-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[1-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2,3,4-tetrazol-5-yl]-thiophen-2-yl-methyl]piperidin-4-yl]-1H-benzimidazol-2-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[1-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]-(2-thienyl)methyl]-4-piperidyl]-1H-benzimidazol-2-one InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C26H25N7O3S/c34-26-27-19-4-1-2-5-20(19)32(26)17-9-11-31(12-10-17)24(23-6-3-15-37-23)25-28-29-30-33(25)18-7-8-21-22(16-18)36-14-13-35-21/h1-8,15-17,24H,9-14H2,(H,27,34) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 QKJCXMSHALVODL-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 515.17395886 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C26H25N7O3S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 515.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1CN(CCC1N2C3=CC=CC=C3NC2=O)C(C4=CC=CS4)C5=NN=NN5C6=CC7=C(C=C6)OCCO7 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1CN(CCC1N2C3=CC=CC=C3NC2=O)C(C4=CC=CS4)C5=NN=NN5C6=CC7=C(C=C6)OCCO7 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 126 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 515.17395886 37 1 0 1 0 0 0 0 1 -1