56258991 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 8 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 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 4 4 4 5 5 5 6 7 8 9 9 9 10 10 11 11 11 11 12 12 12 13 13 13 15 15 16 16 17 17 18 19 20 21 21 22 23 23 24 24 25 25 26 26 27 27 28 18 21 19 21 14 9 14 34 6 7 16 22 8 22 10 13 29 15 17 12 14 30 31 16 32 33 35 36 37 18 40 38 39 20 41 19 20 42 43 44 23 24 25 26 45 27 46 28 47 28 48 49 1 1 1 1 2 1 1 1 1 1 1 2 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 9 4 10 13 29 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 15.3067 15.3067 10.0303 10.8964 6.5662 5.6527 6.4617 5.4836 11.7624 12.6284 9.1643 8.2983 11.7624 10.0303 13.4944 7.4323 12.6284 14.3605 14.3605 13.4944 15.8903 4.9836 3.989 3.5823 3.4013 2.5878 2.4067 2 11.2255 8.7658 9.5628 8.6968 7.8998 10.8964 12.3824 11.7624 11.1424 7.0337 7.8308 13.4944 12.0915 13.4944 16.3512 16.3512 3.9467 3.6534 2.3356 2.0423 1.3834 0.2035 -1.406 1.3988 -0.1012 0.3988 -0.008 1.3933 1.6012 0.3988 -0.1012 -0.1012 0.3988 1.3988 0.3988 0.3988 -0.1012 -1.1012 -0.1012 -1.1012 -1.6012 -0.6012 0.7352 0.6307 -0.2829 1.4397 -0.3874 1.3352 0.4216 0.7088 -0.5762 -0.5762 0.8737 0.8737 -0.7212 1.3988 2.0188 1.3988 -0.5762 -0.5762 1.0188 -1.4112 -2.2212 -1.0159 -0.1865 -0.7845 2.0061 -0.9538 1.8367 0.3568 8 8 8 8 8 3 8 8 8 8 8 8 8 8 8 8 8 8 5 5 6 7 8 9 10 10 15 17 18 19 23 23 24 25 26 27 6 7 22 8 22 13 15 17 18 20 19 20 24 25 26 27 28 28 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 516 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 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 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BB00000000000000000000000000000016240000030600000000000004801D000001E00180000000C2CC19B07331E86C00400AA022372300092080220A0001C88A12E8C981D26B284B11BA4302A64DE118EA807B4D0B30E20000100000040004000020000008000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[1-(1,3-benzodioxol-5-yl)ethyl]-4-(5-phenyltetrazol-2-yl)butanamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[1-(1,3-benzodioxol-5-yl)ethyl]-4-(5-phenyl-2-tetrazolyl)butanamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-[1-(1,3-benzodioxol-5-yl)ethyl]-4-(5-phenyltetrazol-2-yl)butanamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[1-(1,3-benzodioxol-5-yl)ethyl]-4-(5-phenyltetrazol-2-yl)butanamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[1-(1,3-benzodioxol-5-yl)ethyl]-4-(5-phenyl-1,2,3,4-tetrazol-2-yl)butanamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[1-(1,3-benzodioxol-5-yl)ethyl]-4-(5-phenyltetrazol-2-yl)butyramide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C20H21N5O3/c1-14(16-9-10-17-18(12-16)28-13-27-17)21-19(26)8-5-11-25-23-20(22-24-25)15-6-3-2-4-7-15/h2-4,6-7,9-10,12,14H,5,8,11,13H2,1H3,(H,21,26) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 WPXBZYZUHXLIAI-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 2021.05.07 379.16443955 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C20H21N5O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 379.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C1=CC2=C(C=C1)OCO2)NC(=O)CCCN3N=C(N=N3)C4=CC=CC=C4 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C1=CC2=C(C=C1)OCO2)NC(=O)CCCN3N=C(N=N3)C4=CC=CC=C4 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 91.2 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 379.16443955 28 1 0 1 0 0 0 0 1 -1