Structure details of probe THNAN69 and control THNAN69-NC
| THNAN69 | THNAN69-NC | |
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| IUPAC name | 1-(3-((1-(5-(5-(2-(2,6-dichloro-phenyl)-5-(difluoro-methyl)-2H-pyrazol-3-yl)-thiazol-2-ylamino)-5-oxo-pentyl)-1H-1,2,3-triazol-4-yl)-methoxy)-2-methyl-phenyl)-hexahydro-pyrimidine-2,4-dione | 1-(3-((1-(5-(5-(2-(2,6-dichloro-phenyl)-5-(difluoro-methyl)-2H-pyrazol-3-yl)-thiazol-2-ylamino)-5-oxo-pentyl)-1H-1,2,3-triazol-4-yl)-methoxy)-2-methyl-phenyl)-3-methyl-hexahydro-pyrimidine-2,4-dione |
| Molecular weight | 743.14 g/mol | 757.16 g/mol |
| SMILES | Cc1c(cccc1OCc1cn(CCCCC(Nc2ncc(c3cc(C(F)F)nn3c3c(cccc3[Cl])[Cl])s2)=O)nn1)N1CCC(NC1=O)=O | Cc1c(cccc1OCc1cn(CCCCC(Nc2ncc(c3cc(C(F)F)nn3c3c(cccc3[Cl])[Cl])s2)=O)nn1)N1CCC(N(C)C1=O)=O |
| InChi | InChI=1S/C32H29Cl2F2N9O4S/c1-18-23(44-13-11-28(47)39-32(44)48)8-5-9-25(18)49-17-19-16-43(42-40-19)12-3-2-10-27(46)38-31-37-15-26(50-31)24-14-22(30(35)36)41-45(24)29-20(33)6-4-7-21(29)34/h4-9,14-16,30H,2-3,10-13,17H2,1H3,(H,37,38,46)(H,39,47,48) | InChI=1S/C33H31Cl2F2N9O4S/c1-19-24(45-14-12-29(48)43(2)33(45)49)9-6-10-26(19)50-18-20-17-44(42-40-20)13-4-3-11-28(47)39-32-38-16-27(51-32)25-15-23(31(36)37)41-46(25)30-21(34)7-5-8-22(30)35/h5-10,15-17,31H,3-4,11-14,18H2,1-2H3,(H,38,39,47) |
| InChi key | UJDFQDPAVQIQLB-UHFFFAOYSA-N | ZBAWXHCJKJRWSY-UHFFFAOYSA-N |
| Molecular formular | C32H29Cl2F2N9O4S | C33H31Cl2F2N9O4S |
| Number of chiral centres | 0 | 0 |
| Number of rotational bonds | 14 | 14 |
| Number of hydrogen bond acceptors | 11 | 11 |
| Number of hydrogen bond donors | 2 | 1 |