3179325 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 8 8 8 8 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 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 2 3 3 4 5 6 6 6 7 7 7 8 8 8 9 10 11 12 12 12 12 13 13 13 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 21 22 22 23 23 24 25 25 26 27 28 28 29 30 30 31 31 32 32 33 33 34 34 35 24 28 26 28 20 21 15 16 21 14 20 51 9 10 25 29 11 29 13 17 18 36 14 37 38 39 40 19 41 42 20 43 44 45 46 47 48 49 50 22 23 25 24 52 27 53 26 54 55 27 56 57 58 30 31 32 33 59 34 60 35 61 35 62 1 1 1 1 1 2 2 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 1 1 1 1 1 2 1 1 1 1 2 1 2 1 1 1 1 1 1 1 2 1 1 1 2 1 2 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 60 61 62 2 14.5692 14.5692 8.4268 9.2928 10.1588 9.2928 7.5608 6.6472 7.4562 6.4781 7.5608 8.4268 8.4268 11.0249 10.1588 7.5608 6.6947 11.8909 9.2928 9.2928 12.7569 11.8909 13.6229 8.4268 13.6229 12.7569 15.1528 5.9781 4.9836 4.3958 4.5768 3.4013 3.5823 2.9945 7.5608 8.6388 9.0374 8.2147 7.8162 11.4234 10.6263 10.3709 10.7694 6.9408 7.5608 8.1808 7.0047 6.1578 6.3847 9.8298 12.7569 11.354 8.0283 8.8253 12.7569 15.6136 15.6136 4.648 4.9413 3.0368 3.3301 2.3171 2.2035 0.5941 0.8988 3.3988 1.8988 -0.6012 2.3988 1.992 3.3933 3.6012 -2.6012 -2.1012 -1.1012 2.3988 0.8988 -3.6012 -2.1012 1.8988 0.3988 2.3988 2.3988 0.8988 1.8988 1.8988 0.8988 0.3988 1.3988 2.7352 2.6307 3.4397 1.7171 3.3352 1.6126 2.4216 -1.9812 -2.6838 -1.9936 -0.5186 -1.2089 2.8737 2.8737 0.3162 1.0064 -3.6012 -4.2212 -3.6012 -1.5643 -1.7912 -2.6382 -0.9112 3.0188 0.5888 1.4238 1.4238 -0.2212 0.9841 1.8135 4.0061 1.2155 3.8367 1.0462 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 10 11 19 19 22 23 24 26 30 30 31 32 33 34 9 10 29 11 29 22 23 24 27 26 27 31 32 33 34 35 35 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 708 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 8 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 10 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07BB90000000000000000000000000000016240000030600000000000004801D000001F00180000000D04C19B0F331E87C00400AA022372300092080220A0001C88A0AE8C981D66A284B13BB4302A64DE118EA807B0D0120E20000100000040004000020000008000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-(1,3-benzodioxol-5-ylmethyl)-2-[5-(4-fluorophenyl)tetrazol-2-yl]-N-[2-(isopentylamino)-2-oxo-ethyl]acetamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-(1,3-benzodioxol-5-ylmethyl)-2-[5-(4-fluorophenyl)-2-tetrazolyl]-N-[2-(3-methylbutylamino)-2-oxoethyl]acetamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 <I>N</I>-(1,3-benzodioxol-5-ylmethyl)-2-[5-(4-fluorophenyl)tetrazol-2-yl]-<I>N</I>-[2-(3-methylbutylamino)-2-oxoethyl]acetamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-(1,3-benzodioxol-5-ylmethyl)-2-[5-(4-fluorophenyl)tetrazol-2-yl]-N-[2-(3-methylbutylamino)-2-oxoethyl]acetamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-(1,3-benzodioxol-5-ylmethyl)-2-[5-(4-fluorophenyl)-1,2,3,4-tetrazol-2-yl]-N-[2-(3-methylbutylamino)-2-oxidanylidene-ethyl]ethanamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[5-(4-fluorophenyl)tetrazol-2-yl]-N-[2-(isoamylamino)-2-keto-ethyl]-N-piperonyl-acetamide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C24H27FN6O4/c1-16(2)9-10-26-22(32)13-30(12-17-3-8-20-21(11-17)35-15-34-20)23(33)14-31-28-24(27-29-31)18-4-6-19(25)7-5-18/h3-8,11,16H,9-10,12-15H2,1-2H3,(H,26,32) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 UZWHUASLSXWNKE-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.9 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 482.20778153 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C24H27FN6O4 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 482.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(C)CCNC(=O)CN(CC1=CC2=C(C=C1)OCO2)C(=O)CN3N=C(N=N3)C4=CC=C(C=C4)F SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(C)CCNC(=O)CN(CC1=CC2=C(C=C1)OCO2)C(=O)CN3N=C(N=N3)C4=CC=C(C=C4)F Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 112 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 482.20778153 35 0 0 0 0 0 0 0 1 -1