1433277 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 7 7 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 2 2 3 3 4 4 4 5 5 5 6 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 16 16 17 17 17 19 19 20 21 22 22 23 24 24 15 19 24 20 24 9 15 36 6 7 16 18 8 18 10 11 25 12 26 27 13 28 29 14 30 31 14 32 33 34 35 16 37 38 18 21 22 20 21 23 39 23 40 41 42 43 2 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 1 1 1 1 1 2 1 2 1 1 1 2 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 35 36 37 38 39 40 41 42 43 4.8025 11.4185 11.4185 4.9836 6.7916 7.7697 6.2916 6.9607 3.989 3.5823 3.4013 2.5878 2.4067 2 5.3903 6.3848 8.7403 7.8742 10.4723 10.4723 9.6063 8.7403 9.6063 12.0021 4.2412 4.1839 3.5391 3.2304 3.9585 2.7587 2.0305 1.8052 2.45 1.5693 1.486 5.348 6.9864 6.3416 9.6063 8.2033 9.6063 12.463 12.463 0.2832 -1.3236 -2.9331 2.0057 0.0741 -0.1338 -0.7919 -1.5351 2.1102 3.0238 1.3012 3.1283 1.4058 2.3193 1.0922 0.9877 -1.6283 -1.1283 -1.6283 -2.6283 -1.1283 -2.6283 -3.1283 -2.1283 1.5439 3.1738 3.6423 0.7053 1.0294 3.7243 3.4001 1.2558 0.7873 2.7653 1.9726 2.5073 1.1376 1.6061 -0.5083 -2.9383 -3.7483 -2.5431 -1.7136 8 8 8 8 8 8 8 8 8 8 8 5 5 6 7 8 17 17 19 19 20 22 6 7 18 8 18 21 22 20 21 23 23 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 445 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 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BB00000000000000000000000000000016240000030600000000000004801C000001E00180000000C2CC19B07311E86C00400AA022372300092080220A0001C88A0AE8C981D66A284B11BB4302264DE118EA807B0D0100E20000100000040004000020000008000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[5-(1,3-benzodioxol-5-yl)tetrazol-2-yl]-N-cyclohexyl-acetamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[5-(1,3-benzodioxol-5-yl)-2-tetrazolyl]-N-cyclohexylacetamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[5-(1,3-benzodioxol-5-yl)tetrazol-2-yl]-<I>N</I>-cyclohexylacetamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[5-(1,3-benzodioxol-5-yl)tetrazol-2-yl]-N-cyclohexylacetamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[5-(1,3-benzodioxol-5-yl)-1,2,3,4-tetrazol-2-yl]-N-cyclohexyl-ethanamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[5-(1,3-benzodioxol-5-yl)tetrazol-2-yl]-N-cyclohexyl-acetamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C16H19N5O3/c22-15(17-12-4-2-1-3-5-12)9-21-19-16(18-20-21)11-6-7-13-14(8-11)24-10-23-13/h6-8,12H,1-5,9-10H2,(H,17,22) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 HETFLXUDPFYRQE-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 329.14878949 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C16H19N5O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 329.35 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1CCC(CC1)NC(=O)CN2N=C(N=N2)C3=CC4=C(C=C3)OCO4 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1CCC(CC1)NC(=O)CN2N=C(N=N2)C3=CC4=C(C=C3)OCO4 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 2021.05.07 329.14878949 24 0 0 0 0 0 0 0 1 -1