3-[4-(2-acetamido-1,3-thiazol-5-yl)triazol-1-yl]-4-methyl-N-[3-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5-(trifluoromethyl)phenyl]benzamide;3-[4-(2-amino-1,3-thiazol-5-yl)triazol-1-yl]-N-[3-(4-ethylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-4-methylbenzamide;3-[4-(2-amino-1,3-thiazol-5-yl)triazol-1-yl]-4-methyl-N-[3-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5-(trifluoromethyl)phenyl]benzamide;N-[3-(4-ethylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-[2-(propanoylamino)-1,3-thiazol-5-yl]triazol-1-yl]benzamide;methyl N-[5-[1-[5-[[3-(4-ethylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]triazol-4-yl]-1,3-thiazol-2-yl]carbamate

C145H157F15N42O9S5 — CID 159465392

IUPAC3-[4-(2-acetamido-1,3-thiazol-5-yl)triazol-1-yl]-4-methyl-N-[3-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5-(trifluoromethyl)phenyl]benzamide;3-[4-(2-amino-1,3-thiazol-5-yl)triazol-1-yl]-N-[3-(4-ethylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-4-methylbenzamide;3-[4-(2-amino-1,3-thiazol-5-yl)triazol-1-yl]-4-methyl-N-[3-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5-(trifluoromethyl)phenyl]benzamide;N-[3-(4-ethylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-[2-(propanoylamino)-1,3-thiazol-5-yl]triazol-1-yl]benzamide;methyl N-[5-[1-[5-[[3-(4-ethylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]triazol-4-yl]-1,3-thiazol-2-yl]carbamate
SMILESCC(=O)Nc1ncc(-c2cn(-c3cc(C(=O)Nc4cc(N5CCC(N6CCN(C)CC6)CC5)cc(C(F)(F)F)c4)ccc3C)nn2)s1.CCC(=O)Nc1ncc(-c2cn(-c3cc(C(=O)Nc4cc(N5CCN(CC)CC5)cc(C(F)(F)F)c4)ccc3C)nn2)s1.CCN1CCN(c2cc(NC(=O)c3ccc(C)c(-n4cc(-c5cnc(N)s5)nn4)c3)cc(C(F)(F)F)c2)CC1.CCN1CCN(c2cc(NC(=O)c3ccc(C)c(-n4cc(-c5cnc(NC(=O)OC)s5)nn4)c3)cc(C(F)(F)F)c2)CC1.Cc1ccc(C(=O)Nc2cc(N3CCC(N4CCN(C)CC4)CC3)cc(C(F)(F)F)c2)cc1-n1cc(-c2cnc(N)s2)nn1
InChIInChI=1S/C32H36F3N9O2S.C30H34F3N9OS.C29H31F3N8O2S.C28H29F3N8O3S.C26H27F3N8OS/c1-20-4-5-22(14-28(20)44-19-27(39-40-44)29-18-36-31(47-29)37-21(2)45)30(46)38-24-15-23(32(33,34)35)16-26(17-24)42-8-6-25(7-9-42)43-12-10-41(3)11-13-43;1-19-3-4-20(13-26(19)42-18-25(37-38-42)27-17-35-29(34)44-27)28(43)36-22-14-21(30(31,32)33)15-24(16-22)40-7-5-23(6-8-40)41-11-9-39(2)10-12-41;1-4-26(41)35-28-33-16-25(43-28)23-17-40(37-36-23)24-12-19(7-6-18(24)3)27(42)34-21-13-20(29(30,31)32)14-22(15-21)39-10-8-38(5-2)9-11-39;1-4-37-7-9-38(10-8-37)21-13-19(28(29,30)31)12-20(14-21)33-25(40)18-6-5-17(2)23(11-18)39-16-22(35-36-39)24-15-32-26(43-24)34-27(41)42-3;1-3-35-6-8-36(9-7-35)20-12-18(26(27,28)29)11-19(13-20)32-24(38)17-5-4-16(2)22(10-17)37-15-21(33-34-37)23-14-31-25(30)39-23/h4-5,14-19,25H,6-13H2,1-3H3,(H,38,46)(H,36,37,45);3-4,13-18,23H,5-12H2,1-2H3,(H2,34,35)(H,36,43);6-7,12-17H,4-5,8-11H2,1-3H3,(H,34,42)(H,33,35,41);5-6,11-16H,4,7-10H2,1-3H3,(H,33,40)(H,32,34,41);4-5,10-15H,3,6-9H2,1-2H3,(H2,30,31)(H,32,38)
InChIKeyLVCOVJMYRYHLJW-UHFFFAOYSA-N
MW3077.44 g/mol
LogP25.36
Rot. Bonds34

About 3-[4-(2-acetamido-1,3-thiazol-5-yl)triazol-1-yl]-4-methyl-N-[3-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5-(trifluoromethyl)phenyl]benzamide;3-[4-(2-amino-1,3-thiazol-5-yl)triazol-1-yl]-N-[3-(4-ethylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-4-methylbenzamide;3-[4-(2-amino-1,3-thiazol-5-yl)triazol-1-yl]-4-methyl-N-[3-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5-(trifluoromethyl)phenyl]benzamide;N-[3-(4-ethylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-[2-(propanoylamino)-1,3-thiazol-5-yl]triazol-1-yl]benzamide;methyl N-[5-[1-[5-[[3-(4-ethylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]triazol-4-yl]-1,3-thiazol-2-yl]carbamate

3-[4-(2-acetamido-1,3-thiazol-5-yl)triazol-1-yl]-4-methyl-N-[3-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5-(trifluoromethyl)phenyl]benzamide;3-[4-(2-amino-1,3-thiazol-5-yl)triazol-1-yl]-N-[3-(4-ethylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-4-methylbenzamide;3-[4-(2-amino-1,3-thiazol-5-yl)triazol-1-yl]-4-methyl-N-[3-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5-(trifluoromethyl)phenyl]benzamide;N-[3-(4-ethylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-[2-(propanoylamino)-1,3-thiazol-5-yl]triazol-1-yl]benzamide;methyl N-[5-[1-[5-[[3-(4-ethylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]triazol-4-yl]-1,3-thiazol-2-yl]carbamate (PubChem CID 159465392) has the molecular formula C145H157F15N42O9S5 and a molecular weight of 3077.44 g/mol. Its IUPAC name is 3-[4-(2-acetamido-1,3-thiazol-5-yl)triazol-1-yl]-4-methyl-N-[3-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5-(trifluoromethyl)phenyl]benzamide;3-[4-(2-amino-1,3-thiazol-5-yl)triazol-1-yl]-N-[3-(4-ethylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-4-methylbenzamide;3-[4-(2-amino-1,3-thiazol-5-yl)triazol-1-yl]-4-methyl-N-[3-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5-(trifluoromethyl)phenyl]benzamide;N-[3-(4-ethylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-[2-(propanoylamino)-1,3-thiazol-5-yl]triazol-1-yl]benzamide;methyl N-[5-[1-[5-[[3-(4-ethylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]triazol-4-yl]-1,3-thiazol-2-yl]carbamate.

Molecular Properties

Compound Name3-[4-(2-acetamido-1,3-thiazol-5-yl)triazol-1-yl]-4-methyl-N-[3-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5-(trifluoromethyl)phenyl]benzamide;3-[4-(2-amino-1,3-thiazol-5-yl)triazol-1-yl]-N-[3-(4-ethylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-4-methylbenzamide;3-[4-(2-amino-1,3-thiazol-5-yl)triazol-1-yl]-4-methyl-N-[3-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5-(trifluoromethyl)phenyl]benzamide;N-[3-(4-ethylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-[2-(propanoylamino)-1,3-thiazol-5-yl]triazol-1-yl]benzamide;methyl N-[5-[1-[5-[[3-(4-ethylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]triazol-4-yl]-1,3-thiazol-2-yl]carbamate
PubChem CID159465392
Molecular FormulaC145H157F15N42O9S5
Molecular Weight3077.44 g/mol
Exact Mass3075.15
IUPAC Name3-[4-(2-acetamido-1,3-thiazol-5-yl)triazol-1-yl]-4-methyl-N-[3-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5-(trifluoromethyl)phenyl]benzamide;3-[4-(2-amino-1,3-thiazol-5-yl)triazol-1-yl]-N-[3-(4-ethylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-4-methylbenzamide;3-[4-(2-amino-1,3-thiazol-5-yl)triazol-1-yl]-4-methyl-N-[3-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5-(trifluoromethyl)phenyl]benzamide;N-[3-(4-ethylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-[2-(propanoylamino)-1,3-thiazol-5-yl]triazol-1-yl]benzamide;methyl N-[5-[1-[5-[[3-(4-ethylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]triazol-4-yl]-1,3-thiazol-2-yl]carbamate
SMILESCC(=O)Nc1ncc(-c2cn(-c3cc(C(=O)Nc4cc(N5CCC(N6CCN(C)CC6)CC5)cc(C(F)(F)F)c4)ccc3C)nn2)s1.CCC(=O)Nc1ncc(-c2cn(-c3cc(C(=O)Nc4cc(N5CCN(CC)CC5)cc(C(F)(F)F)c4)ccc3C)nn2)s1.CCN1CCN(c2cc(NC(=O)c3ccc(C)c(-n4cc(-c5cnc(N)s5)nn4)c3)cc(C(F)(F)F)c2)CC1.CCN1CCN(c2cc(NC(=O)c3ccc(C)c(-n4cc(-c5cnc(NC(=O)OC)s5)nn4)c3)cc(C(F)(F)F)c2)CC1.Cc1ccc(C(=O)Nc2cc(N3CCC(N4CCN(C)CC4)CC3)cc(C(F)(F)F)c2)cc1-n1cc(-c2cnc(N)s2)nn1
InChIInChI=1S/C32H36F3N9O2S.C30H34F3N9OS.C29H31F3N8O2S.C28H29F3N8O3S.C26H27F3N8OS/c1-20-4-5-22(14-28(20)44-19-27(39-40-44)29-18-36-31(47-29)37-21(2)45)30(46)38-24-15-23(32(33,34)35)16-26(17-24)42-8-6-25(7-9-42)43-12-10-41(3)11-13-43;1-19-3-4-20(13-26(19)42-18-25(37-38-42)27-17-35-29(34)44-27)28(43)36-22-14-21(30(31,32)33)15-24(16-22)40-7-5-23(6-8-40)41-11-9-39(2)10-12-41;1-4-26(41)35-28-33-16-25(43-28)23-17-40(37-36-23)24-12-19(7-6-18(24)3)27(42)34-21-13-20(29(30,31)32)14-22(15-21)39-10-8-38(5-2)9-11-39;1-4-37-7-9-38(10-8-37)21-13-19(28(29,30)31)12-20(14-21)33-25(40)18-6-5-17(2)23(11-18)39-16-22(35-36-39)24-15-32-26(43-24)34-27(41)42-3;1-3-35-6-8-36(9-7-35)20-12-18(26(27,28)29)11-19(13-20)32-24(38)17-5-4-16(2)22(10-17)37-15-21(33-34-37)23-14-31-25(30)39-23/h4-5,14-19,25H,6-13H2,1-3H3,(H,38,46)(H,36,37,45);3-4,13-18,23H,5-12H2,1-2H3,(H2,34,35)(H,36,43);6-7,12-17H,4-5,8-11H2,1-3H3,(H,34,42)(H,33,35,41);5-6,11-16H,4,7-10H2,1-3H3,(H,33,40)(H,32,34,41);4-5,10-15H,3,6-9H2,1-2H3,(H2,30,31)(H,32,38)
InChIKeyLVCOVJMYRYHLJW-UHFFFAOYSA-N
XLogP25.36
TPSA550.95 Ų
H-Bond Donors10
H-Bond Acceptors48
Rotatable Bonds34
Heavy Atoms216
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003077.44
LogP ≤ 525.36
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1048

Analyze 3-[4-(2-acetamido-1,3-thiazol-5-yl)triazol-1-yl]-4-methyl-N-[3-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5-(trifluoromethyl)phenyl]benzamide;3-[4-(2-amino-1,3-thiazol-5-yl)triazol-1-yl]-N-[3-(4-ethylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-4-methylbenzamide;3-[4-(2-amino-1,3-thiazol-5-yl)triazol-1-yl]-4-methyl-N-[3-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5-(trifluoromethyl)phenyl]benzamide;N-[3-(4-ethylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-[2-(propanoylamino)-1,3-thiazol-5-yl]triazol-1-yl]benzamide;methyl N-[5-[1-[5-[[3-(4-ethylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]triazol-4-yl]-1,3-thiazol-2-yl]carbamate with MolForge

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Related Compounds

3-[4-(2-acetamido-1,3-thiazol-5-yl)triazol-1-yl]-4-methyl-N-[3-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5-(trifluoromethyl)phenyl]benzamide
CID 25171219
4-methyl-N-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-3-[4-[2-[(2-piperidin-1-ylacetyl)amino]-1,3-thiazol-5-yl]triazol-1-yl]benzamide
CID 25171628
methyl N-[5-[1-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]triazol-4-yl]-1,3-thiazol-2-yl]carbamate
CID 58366378
methyl N-[5-[1-[2-methyl-5-[[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]triazol-4-yl]-1,3-thiazol-2-yl]carbamate
CID 58366471
methyl N-[5-[1-[2-methyl-5-[[3-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]triazol-4-yl]-1,3-thiazol-2-yl]carbamate
CID 58366474
4-methyl-3-[4-[2-(methylamino)-1,3-thiazol-5-yl]triazol-1-yl]-N-[3-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5-(trifluoromethyl)phenyl]benzamide
CID 58366535
N-[3-(4-ethylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-[2-(propanoylamino)-1,3-thiazol-5-yl]triazol-1-yl]benzamide
CID 58366603
4-methyl-N-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-3-[4-[2-[(2-pyrrolidin-1-ylacetyl)amino]-1,3-thiazol-5-yl]triazol-1-yl]benzamide
CID 58366638
methyl N-[5-[1-[5-[[3-[2-(dimethylamino)ethyl-methylamino]-5-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]triazol-4-yl]-1,3-thiazol-2-yl]carbamate
CID 58366701
4-methyl-3-[4-[2-(methylamino)-1,3-thiazol-5-yl]triazol-1-yl]-N-[3-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-5-(trifluoromethyl)phenyl]benzamide
CID 58366741
3-[4-(2-acetamido-1,3-thiazol-5-yl)triazol-1-yl]-4-methyl-N-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]benzamide
CID 58366752
methyl N-[5-[1-[5-[[3-(4-ethylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]triazol-4-yl]-1,3-thiazol-2-yl]carbamate
CID 58366798

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-acetamido-1,3-thiazol-5-yl)triazol-1-yl]-4-methyl-N-[3-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5-(trifluoromethyl)phenyl]benzamide;3-[4-(2-amino-1,3-thiazol-5-yl)triazol-1-yl]-N-[3-(4-ethylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-4-methylbenzamide;3-[4-(2-amino-1,3-thiazol-5-yl)triazol-1-yl]-4-methyl-N-[3-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5-(trifluoromethyl)phenyl]benzamide;N-[3-(4-ethylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-[2-(propanoylamino)-1,3-thiazol-5-yl]triazol-1-yl]benzamide;methyl N-[5-[1-[5-[[3-(4-ethylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]triazol-4-yl]-1,3-thiazol-2-yl]carbamate?
The IUPAC name of 3-[4-(2-acetamido-1,3-thiazol-5-yl)triazol-1-yl]-4-methyl-N-[3-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5-(trifluoromethyl)phenyl]benzamide;3-[4-(2-amino-1,3-thiazol-5-yl)triazol-1-yl]-N-[3-(4-ethylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-4-methylbenzamide;3-[4-(2-amino-1,3-thiazol-5-yl)triazol-1-yl]-4-methyl-N-[3-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5-(trifluoromethyl)phenyl]benzamide;N-[3-(4-ethylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-[2-(propanoylamino)-1,3-thiazol-5-yl]triazol-1-yl]benzamide;methyl N-[5-[1-[5-[[3-(4-ethylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]triazol-4-yl]-1,3-thiazol-2-yl]carbamate (CID 159465392) is 3-[4-(2-acetamido-1,3-thiazol-5-yl)triazol-1-yl]-4-methyl-N-[3-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5-(trifluoromethyl)phenyl]benzamide;3-[4-(2-amino-1,3-thiazol-5-yl)triazol-1-yl]-N-[3-(4-ethylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-4-methylbenzamide;3-[4-(2-amino-1,3-thiazol-5-yl)triazol-1-yl]-4-methyl-N-[3-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5-(trifluoromethyl)phenyl]benzamide;N-[3-(4-ethylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-[2-(propanoylamino)-1,3-thiazol-5-yl]triazol-1-yl]benzamide;methyl N-[5-[1-[5-[[3-(4-ethylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]triazol-4-yl]-1,3-thiazol-2-yl]carbamate.
What is the SMILES notation for 3-[4-(2-acetamido-1,3-thiazol-5-yl)triazol-1-yl]-4-methyl-N-[3-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5-(trifluoromethyl)phenyl]benzamide;3-[4-(2-amino-1,3-thiazol-5-yl)triazol-1-yl]-N-[3-(4-ethylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-4-methylbenzamide;3-[4-(2-amino-1,3-thiazol-5-yl)triazol-1-yl]-4-methyl-N-[3-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5-(trifluoromethyl)phenyl]benzamide;N-[3-(4-ethylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-[2-(propanoylamino)-1,3-thiazol-5-yl]triazol-1-yl]benzamide;methyl N-[5-[1-[5-[[3-(4-ethylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]triazol-4-yl]-1,3-thiazol-2-yl]carbamate?
The canonical SMILES for 3-[4-(2-acetamido-1,3-thiazol-5-yl)triazol-1-yl]-4-methyl-N-[3-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5-(trifluoromethyl)phenyl]benzamide;3-[4-(2-amino-1,3-thiazol-5-yl)triazol-1-yl]-N-[3-(4-ethylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-4-methylbenzamide;3-[4-(2-amino-1,3-thiazol-5-yl)triazol-1-yl]-4-methyl-N-[3-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5-(trifluoromethyl)phenyl]benzamide;N-[3-(4-ethylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-[2-(propanoylamino)-1,3-thiazol-5-yl]triazol-1-yl]benzamide;methyl N-[5-[1-[5-[[3-(4-ethylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]triazol-4-yl]-1,3-thiazol-2-yl]carbamate is CC(=O)Nc1ncc(-c2cn(-c3cc(C(=O)Nc4cc(N5CCC(N6CCN(C)CC6)CC5)cc(C(F)(F)F)c4)ccc3C)nn2)s1.CCC(=O)Nc1ncc(-c2cn(-c3cc(C(=O)Nc4cc(N5CCN(CC)CC5)cc(C(F)(F)F)c4)ccc3C)nn2)s1.CCN1CCN(c2cc(NC(=O)c3ccc(C)c(-n4cc(-c5cnc(N)s5)nn4)c3)cc(C(F)(F)F)c2)CC1.CCN1CCN(c2cc(NC(=O)c3ccc(C)c(-n4cc(-c5cnc(NC(=O)OC)s5)nn4)c3)cc(C(F)(F)F)c2)CC1.Cc1ccc(C(=O)Nc2cc(N3CCC(N4CCN(C)CC4)CC3)cc(C(F)(F)F)c2)cc1-n1cc(-c2cnc(N)s2)nn1.
What is the InChIKey of 3-[4-(2-acetamido-1,3-thiazol-5-yl)triazol-1-yl]-4-methyl-N-[3-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5-(trifluoromethyl)phenyl]benzamide;3-[4-(2-amino-1,3-thiazol-5-yl)triazol-1-yl]-N-[3-(4-ethylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-4-methylbenzamide;3-[4-(2-amino-1,3-thiazol-5-yl)triazol-1-yl]-4-methyl-N-[3-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5-(trifluoromethyl)phenyl]benzamide;N-[3-(4-ethylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-[2-(propanoylamino)-1,3-thiazol-5-yl]triazol-1-yl]benzamide;methyl N-[5-[1-[5-[[3-(4-ethylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]triazol-4-yl]-1,3-thiazol-2-yl]carbamate?
The InChIKey is LVCOVJMYRYHLJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36F3N9O2S.C30H34F3N9OS.C29H31F3N8O2S.C28H29F3N8O3S.C26H27F3N8OS/c1-20-4-5-22(14-28(20)44-19-27(39-40-44)29-18-36-31(47-29)37-21(2)45)30(46)38-24-15-23(32(33,34)35)16-26(17-24)42-8-6-25(7-9-42)43-12-10-41(3)11-13-43;1-19-3-4-20(13-26(19)42-18-25(37-38-42)27-17-35-29(34)44-27)28(43)36-22-14-21(30(31,32)33)15-24(16-22)40-7-5-23(6-8-40)41-11-9-39(2)10-12-41;1-4-26(41)35-28-33-16-25(43-28)23-17-40(37-36-23)24-12-19(7-6-18(24)3)27(42)34-21-13-20(29(30,31)32)14-22(15-21)39-10-8-38(5-2)9-11-39;1-4-37-7-9-38(10-8-37)21-13-19(28(29,30)31)12-20(14-21)33-25(40)18-6-5-17(2)23(11-18)39-16-22(35-36-39)24-15-32-26(43-24)34-27(41)42-3;1-3-35-6-8-36(9-7-35)20-12-18(26(27,28)29)11-19(13-20)32-24(38)17-5-4-16(2)22(10-17)37-15-21(33-34-37)23-14-31-25(30)39-23/h4-5,14-19,25H,6-13H2,1-3H3,(H,38,46)(H,36,37,45);3-4,13-18,23H,5-12H2,1-2H3,(H2,34,35)(H,36,43);6-7,12-17H,4-5,8-11H2,1-3H3,(H,34,42)(H,33,35,41);5-6,11-16H,4,7-10H2,1-3H3,(H,33,40)(H,32,34,41);4-5,10-15H,3,6-9H2,1-2H3,(H2,30,31)(H,32,38).
What are the key properties of 3-[4-(2-acetamido-1,3-thiazol-5-yl)triazol-1-yl]-4-methyl-N-[3-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5-(trifluoromethyl)phenyl]benzamide;3-[4-(2-amino-1,3-thiazol-5-yl)triazol-1-yl]-N-[3-(4-ethylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-4-methylbenzamide;3-[4-(2-amino-1,3-thiazol-5-yl)triazol-1-yl]-4-methyl-N-[3-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5-(trifluoromethyl)phenyl]benzamide;N-[3-(4-ethylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-[2-(propanoylamino)-1,3-thiazol-5-yl]triazol-1-yl]benzamide;methyl N-[5-[1-[5-[[3-(4-ethylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]triazol-4-yl]-1,3-thiazol-2-yl]carbamate?
3-[4-(2-acetamido-1,3-thiazol-5-yl)triazol-1-yl]-4-methyl-N-[3-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5-(trifluoromethyl)phenyl]benzamide;3-[4-(2-amino-1,3-thiazol-5-yl)triazol-1-yl]-N-[3-(4-ethylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-4-methylbenzamide;3-[4-(2-amino-1,3-thiazol-5-yl)triazol-1-yl]-4-methyl-N-[3-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5-(trifluoromethyl)phenyl]benzamide;N-[3-(4-ethylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-[2-(propanoylamino)-1,3-thiazol-5-yl]triazol-1-yl]benzamide;methyl N-[5-[1-[5-[[3-(4-ethylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]triazol-4-yl]-1,3-thiazol-2-yl]carbamate has a molecular weight of 3077.44 g/mol, XLogP of 25.36, 34 rotatable bonds, 10 hydrogen bond donors, and 48 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-acetamido-1,3-thiazol-5-yl)triazol-1-yl]-4-methyl-N-[3-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5-(trifluoromethyl)phenyl]benzamide;3-[4-(2-amino-1,3-thiazol-5-yl)triazol-1-yl]-N-[3-(4-ethylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-4-methylbenzamide;3-[4-(2-amino-1,3-thiazol-5-yl)triazol-1-yl]-4-methyl-N-[3-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5-(trifluoromethyl)phenyl]benzamide;N-[3-(4-ethylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-4-methyl-3-[4-[2-(propanoylamino)-1,3-thiazol-5-yl]triazol-1-yl]benzamide;methyl N-[5-[1-[5-[[3-(4-ethylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]triazol-4-yl]-1,3-thiazol-2-yl]carbamate is sourced from PubChem (CID 159465392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).