60578109 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 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 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 2 3 4 4 4 5 5 5 6 7 8 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 16 16 17 17 18 18 19 20 20 22 23 23 24 24 25 26 26 27 27 28 28 29 29 30 30 31 19 24 21 24 22 15 22 45 6 7 23 25 8 25 10 11 15 16 12 32 33 13 34 35 14 36 37 14 38 39 40 41 42 43 17 18 19 44 20 46 21 21 47 23 48 49 50 51 26 27 28 29 52 30 53 31 54 31 55 56 1 1 1 1 2 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 2 1 1 1 2 1 2 1 1 1 1 1 1 1 1 2 1 1 1 2 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 44 45 46 47 48 49 50 51 52 53 54 55 56 9.9464 9.9464 6.4021 5.5361 4.6701 3.8611 5.4791 5.1701 6.4021 6.9021 5.4021 6.4021 4.9021 5.4021 6.4021 7.2682 8.1342 7.2682 9.0002 8.1342 9.0002 5.5361 4.6701 10.53 4.1701 3.5823 3.989 2.5878 3.4013 2 2.4067 7.3771 7.3771 4.8195 5.5098 6.9848 6.2945 4.4272 4.4272 5.5098 4.8195 6.6142 7.0127 8.1342 4.9992 6.7312 8.1342 4.458 4.0595 10.9909 10.9909 4.6056 2.3356 3.6534 1.3834 2.0423 2.9739 1.3644 0.1692 1.6692 -0.8308 -1.4186 -1.4186 -2.3697 3.1692 4.0352 3.1692 4.9012 4.0352 4.9012 2.1692 2.6692 3.1692 1.6692 2.6692 1.1692 1.6692 0.6692 0.1692 2.1692 -2.3697 -3.1787 -4.0922 -3.0742 -4.9012 -3.8832 -4.7967 3.6367 4.4337 2.9571 2.5586 5.1133 5.5118 4.4337 3.6367 5.5118 5.1133 1.5866 2.2768 3.7892 1.9792 1.3592 0.5492 0.7518 0.0615 1.7545 2.5839 -4.157 -2.5078 -5.4676 -3.8184 -5.2983 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 5 5 6 7 8 16 16 17 18 19 20 26 26 27 28 29 30 6 7 25 8 25 17 18 19 20 21 21 27 28 29 30 31 31 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 608 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 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BB0000000000000000000000000000001624000003060C000000000004801D000001E00180000000E04C19B07311E86C00400AA022372300092080220A0001C88A0AE8C981D66A284B11BB4302264DE118EA80790D0F20FA0000100000040004000020000008000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[[1-(1,3-benzodioxol-5-yl)cyclohexyl]methyl]-2-(5-phenyltetrazol-2-yl)acetamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[[1-(1,3-benzodioxol-5-yl)cyclohexyl]methyl]-2-(5-phenyl-2-tetrazolyl)acetamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-[[1-(1,3-benzodioxol-5-yl)cyclohexyl]methyl]-2-(5-phenyltetrazol-2-yl)acetamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[[1-(1,3-benzodioxol-5-yl)cyclohexyl]methyl]-2-(5-phenyltetrazol-2-yl)acetamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[[1-(1,3-benzodioxol-5-yl)cyclohexyl]methyl]-2-(5-phenyl-1,2,3,4-tetrazol-2-yl)ethanamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[[1-(1,3-benzodioxol-5-yl)cyclohexyl]methyl]-2-(5-phenyltetrazol-2-yl)acetamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C23H25N5O3/c29-21(14-28-26-22(25-27-28)17-7-3-1-4-8-17)24-15-23(11-5-2-6-12-23)18-9-10-19-20(13-18)31-16-30-19/h1,3-4,7-10,13H,2,5-6,11-12,14-16H2,(H,24,29) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 YWYYYUINCOFBMI-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 419.19573968 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C23H25N5O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 419.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1CCC(CC1)(CNC(=O)CN2N=C(N=N2)C3=CC=CC=C3)C4=CC5=C(C=C4)OCO5 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1CCC(CC1)(CNC(=O)CN2N=C(N=N2)C3=CC=CC=C3)C4=CC5=C(C=C4)OCO5 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 2021.05.07 419.19573968 31 0 0 0 0 0 0 0 1 -1