46500291 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 7 7 7 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 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 1 2 2 3 3 4 4 4 5 5 5 6 7 8 8 8 9 10 11 11 11 12 13 13 13 13 14 14 14 15 15 15 16 16 17 17 18 18 18 19 19 19 20 21 22 25 25 26 26 27 27 27 28 28 29 29 30 30 31 32 33 33 33 34 34 34 23 9 10 27 28 16 17 18 6 20 22 7 21 12 23 49 22 24 24 50 51 25 14 15 19 35 16 36 37 17 38 39 40 41 42 43 20 44 45 46 47 48 21 23 24 26 52 29 30 33 34 53 31 32 31 54 32 55 56 57 58 59 60 61 62 63 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 2 1 1 1 2 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 2 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 12 -1 8 25 26 52 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 6.3301 6.7267 3.732 8.2023 5.9641 4.9641 4.6551 4.5981 6.9347 5.7322 4.3473 4.5981 10.1586 9.4895 9.8496 8.5113 8.8714 7.2242 11.1368 6.2731 5.4641 6.0686 5.4641 5.3255 3.732 3.732 2.866 3.732 2.866 4.5981 2.866 4.5981 2.866 2 10.5735 10.0153 9.2572 9.8712 10.4636 8.4897 7.8974 8.3457 9.1037 6.8425 7.2566 11.2657 11.7432 11.0079 4.0611 3.9325 4.1558 3.1951 2.866 2.3291 5.135 2.3291 5.135 2.246 2.866 3.486 2.31 1.4631 1.69 0.692 6.2035 -4.808 2.6787 3.7308 3.7308 2.7798 0.692 5.2253 6.308 5.1866 -0.308 3.0945 3.8376 2.1434 3.6297 1.9355 2.4707 3.3024 2.7798 2.192 4.7253 1.192 5.3945 -0.808 -1.808 -5.308 -3.808 -2.308 -2.308 -3.308 -3.308 -6.308 -4.808 2.6337 4.1662 4.4125 1.5238 2.0571 4.2493 3.716 1.607 1.3607 1.9822 3.0899 2.6959 3.4313 3.9088 1.002 5.6473 4.5969 -0.498 -4.688 -1.998 -1.998 -3.618 -3.618 -6.308 -6.928 -6.308 -4.2711 -4.498 -5.345 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 2 2 5 5 6 7 9 10 20 22 26 26 28 28 29 30 9 10 6 20 7 21 22 24 21 24 29 30 31 32 31 32 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 681 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 10 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 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 00000371E07BF000000000000000000000000000000162C000003C400000000000000001F000001E001C0000000D1CE19E0633B6937A0400AB0337737600920C242730003F9801BE5CDA8C66FAC4F91A9639A8E4C893C8A96794C0000E20000000000000004000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(4-isopropoxyphenyl)methyleneamino]-5-[(4-methyl-1-piperidyl)methyl]triazole-4-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(4-methyl-1-piperidinyl)methyl]-N-[(E)-(4-propan-2-yloxyphenyl)methylideneamino]-4-triazolecarboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(4-methylpiperidin-1-yl)methyl]-<I>N</I>-[(<I>E</I>)-(4-propan-2-yloxyphenyl)methylideneamino]triazole-4-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(4-methylpiperidin-1-yl)methyl]-N-[(E)-(4-propan-2-yloxyphenyl)methylideneamino]triazole-4-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(4-azanyl-1,2,5-oxadiazol-3-yl)-5-[(4-methylpiperidin-1-yl)methyl]-N-[(E)-(4-propan-2-yloxyphenyl)methylideneamino]-1,2,3-triazole-4-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(4-aminofurazan-3-yl)-N-[(E)-(4-isopropoxybenzylidene)amino]-5-[(4-methylpiperidino)methyl]triazole-4-carboxamide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C22H29N9O3/c1-14(2)33-17-6-4-16(5-7-17)12-24-26-22(32)19-18(13-30-10-8-15(3)9-11-30)31(29-25-19)21-20(23)27-34-28-21/h4-7,12,14-15H,8-11,13H2,1-3H3,(H2,23,27)(H,26,32)/b24-12+ InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 PSCYMHJAJFMXMI-WYMPLXKRSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.3 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 467.23933582 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C22H29N9O3 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 467.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1CCN(CC1)CC2=C(N=NN2C3=NON=C3N)C(=O)NN=CC4=CC=C(C=C4)OC(C)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1CCN(CC1)CC2=C(N=NN2C3=NON=C3N)C(=O)N/N=C/C4=CC=C(C=C4)OC(C)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 150 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 467.23933582 34 0 0 0 1 1 0 0 1 -1