52549365 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 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 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 4 4 5 5 5 6 7 8 9 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 17 17 18 18 19 19 20 21 21 21 22 23 23 24 24 25 25 26 27 27 29 29 29 30 30 30 16 26 29 28 30 12 16 37 6 7 19 22 8 22 10 11 12 31 11 32 33 34 35 13 36 14 15 17 38 18 39 19 20 40 20 41 42 43 21 44 45 46 23 24 25 26 47 27 48 28 28 49 50 51 52 53 54 55 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 2 1 1 1 2 1 1 2 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 12 4 9 13 36 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 4.9116 2.866 4.5981 3.3292 4.0981 3.7891 5.0981 5.4071 3.1482 3.0437 2.2346 3.736 4.7305 5.1372 5.3183 3.917 6.1318 6.3128 3.5103 6.7195 7.7141 4.5981 4.5981 3.732 5.4641 3.732 5.4641 4.5981 2 5.4641 3.727 3.6396 2.7719 1.7887 1.888 4.1004 2.7126 4.7728 5.0661 6.3839 6.6772 2.9963 3.0796 7.7789 8.3307 7.6493 3.1951 6.001 6.001 2.31 1.4631 1.69 5.1541 6.001 5.7741 2.2222 -4.1438 -5.1438 2.9267 0.3951 -0.556 0.3951 -0.556 4.6492 5.6438 5.056 3.8402 3.9447 4.8583 3.1357 2.1176 4.9628 3.2402 1.2041 4.1538 4.2583 -1.1438 -2.1438 -2.6438 -2.6438 -3.6438 -3.6438 -4.1438 -3.6438 -5.6438 4.8714 5.8146 6.201 5.4867 4.542 3.3386 2.8619 5.3599 2.5693 5.5292 2.7387 1.5508 0.7581 3.6417 4.3231 4.8749 -2.3338 -2.3338 -3.9538 -3.1068 -3.3338 -4.1807 -6.1807 -5.9538 -5.1068 8 8 8 8 8 5 8 8 8 8 8 8 8 8 8 8 8 8 5 5 6 7 8 12 13 13 14 15 17 18 23 23 24 25 26 27 6 7 22 8 22 4 14 15 17 18 20 20 24 25 26 27 28 28 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 567 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 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BB00000000000000000000000180000016000000030600000000000000001D000001E00180000000D2CC19B06331686C00400AA022372300092080220A0001C88A0AE8C980D66A284B11B94302A64DE118AA807B0D0D00E6000010000004000C000020000008000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[(S)-cyclopropyl(p-tolyl)methyl]-2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[(S)-cyclopropyl-(4-methylphenyl)methyl]-2-[5-(3,4-dimethoxyphenyl)-2-tetrazolyl]acetamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-[(<I>S</I>)-cyclopropyl-(4-methylphenyl)methyl]-2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[(S)-cyclopropyl-(4-methylphenyl)methyl]-2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[(S)-cyclopropyl-(4-methylphenyl)methyl]-2-[5-(3,4-dimethoxyphenyl)-1,2,3,4-tetrazol-2-yl]ethanamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[(S)-cyclopropyl(p-tolyl)methyl]-2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C22H25N5O3/c1-14-4-6-15(7-5-14)21(16-8-9-16)23-20(28)13-27-25-22(24-26-27)17-10-11-18(29-2)19(12-17)30-3/h4-7,10-12,16,21H,8-9,13H2,1-3H3,(H,23,28)/t21-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 IYGDFVJJNKEKID-OAQYLSRUSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 407.19573968 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C22H25N5O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 407.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC=C(C=C1)C(C2CC2)NC(=O)CN3N=C(N=N3)C4=CC(=C(C=C4)OC)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC=C(C=C1)[C@H](C2CC2)NC(=O)CN3N=C(N=N3)C4=CC(=C(C=C4)OC)OC 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 2021.05.07 407.19573968 30 1 1 0 0 0 0 0 1 -1