3179720 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 63 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 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 1 2 3 3 4 4 5 5 5 6 6 6 7 7 7 8 9 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 16 17 17 18 18 18 19 20 20 21 21 22 22 23 23 24 25 26 27 27 28 29 29 30 30 31 31 32 32 32 33 34 35 35 35 16 19 24 27 25 27 11 16 45 17 18 19 8 9 21 28 10 28 12 13 36 14 37 38 15 39 40 15 41 42 43 44 17 46 47 20 48 49 21 22 23 50 51 24 52 26 53 25 26 54 55 56 29 30 31 33 57 34 58 33 34 35 59 60 61 62 63 2 2 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 1 1 1 1 1 2 1 1 1 1 1 2 1 2 1 1 1 1 1 2 1 1 1 2 1 2 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 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 63 8.4268 9.2928 14.5692 14.5692 9.2928 10.1588 7.5608 6.6472 7.4562 6.4781 8.4268 7.5132 8.3223 6.8441 7.3441 9.2928 10.1588 11.0249 9.2928 11.8909 8.4268 12.7569 11.8909 13.6229 13.6229 12.7569 15.1528 5.9781 4.9836 4.5768 4.3958 2.9945 3.5823 3.4013 2 8.9468 7.8232 7.0116 8.3871 8.9423 6.4292 6.3425 6.7777 7.5357 9.8298 10.3709 10.7694 11.4234 10.6263 8.0283 8.8253 12.7569 11.354 12.7569 15.6136 15.6136 4.9413 4.648 3.3301 3.0368 1.9352 1.3834 2.0648 0.25 2.75 1.5547 -0.0547 -1.25 1.25 1.75 1.3433 2.7445 2.9524 -1.75 -1.3433 -2.7445 -2.0864 -2.9524 -0.25 0.25 1.75 1.75 1.25 1.25 1.75 0.25 1.25 0.25 -0.25 0.75 2.0864 1.9819 1.0683 2.7909 1.7728 0.9638 2.6864 1.6683 -2.0877 -0.8063 -0.9788 -3.3611 -2.7445 -1.6257 -2.4508 -3.2046 -3.5421 -1.56 -0.3326 0.3577 2.225 2.225 0.7751 0.7751 2.37 -0.06 -0.87 0.3353 1.1647 0.5667 3.3573 0.3974 3.188 2.2849 1.6035 1.0517 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 7 7 8 9 10 20 20 22 23 24 25 29 29 30 31 32 32 8 9 28 10 28 22 23 24 26 25 26 30 31 33 34 33 34 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 727 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 7 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 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07BB8000000000000000000000000000001E244000030600000000000004801D000001E00180000000C2CC19B07331E87C00400AA022372300092080220A0001C88A0AE8C981D66A284B13BB4302A64DE118EA807B0D0120E6000010000004000C000020000008000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-(1,3-benzodioxol-5-ylmethyl)-N-[2-(cyclopentylamino)-2-oxo-ethyl]-2-[5-(p-tolyl)tetrazol-2-yl]acetamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-(1,3-benzodioxol-5-ylmethyl)-N-[2-(cyclopentylamino)-2-oxoethyl]-2-[5-(4-methylphenyl)-2-tetrazolyl]acetamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 <I>N</I>-(1,3-benzodioxol-5-ylmethyl)-<I>N</I>-[2-(cyclopentylamino)-2-oxoethyl]-2-[5-(4-methylphenyl)tetrazol-2-yl]acetamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-(1,3-benzodioxol-5-ylmethyl)-N-[2-(cyclopentylamino)-2-oxoethyl]-2-[5-(4-methylphenyl)tetrazol-2-yl]acetamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-(1,3-benzodioxol-5-ylmethyl)-N-[2-(cyclopentylamino)-2-oxidanylidene-ethyl]-2-[5-(4-methylphenyl)-1,2,3,4-tetrazol-2-yl]ethanamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[2-(cyclopentylamino)-2-keto-ethyl]-N-piperonyl-2-[5-(p-tolyl)tetrazol-2-yl]acetamide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C25H28N6O4/c1-17-6-9-19(10-7-17)25-27-29-31(28-25)15-24(33)30(14-23(32)26-20-4-2-3-5-20)13-18-8-11-21-22(12-18)35-16-34-21/h6-12,20H,2-5,13-16H2,1H3,(H,26,32) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 YZYDHTVSOQSLNZ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.7 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 476.21720340 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C25H28N6O4 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 476.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=CC=C(C=C1)C2=NN(N=N2)CC(=O)N(CC3=CC4=C(C=C3)OCO4)CC(=O)NC5CCCC5 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=CC=C(C=C1)C2=NN(N=N2)CC(=O)N(CC3=CC4=C(C=C3)OCO4)CC(=O)NC5CCCC5 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 2021.10.14 476.21720340 35 0 0 0 0 0 0 0 1 -1