1-[3-[2-(2-amino-1,3-thiazol-5-yl)ethynyl]-4-methylphenyl]-2-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]ethanone;1-[3-[2-(2-amino-1,3-thiazol-5-yl)ethynyl]-4-methylphenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;1-[3-[2-(2-amino-1,3-thiazol-5-yl)ethynyl]-4-methylphenyl]-2-[4-(trifluoromethyl)-2-pyridinyl]ethanone;1-[3-[2-[2-(2-cyclopropyl-2-oxoethyl)-1,3-thiazol-5-yl]ethynyl]-4-methylphenyl]-2-[3-[4-[(dimethylamino)methyl]imidazol-1-yl]-5-(trifluoromethyl)phenyl]ethanone;2-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-1-[4-methyl-3-[2-[2-[(2-methylpyrimidin-4-yl)methyl]-1,3-thiazol-5-yl]ethynyl]phenyl]ethanone

C₁₃₅H₁₁₃F₁₅N₂₀O₆S₅ — CID 158821558

About 1-[3-[2-(2-amino-1,3-thiazol-5-yl)ethynyl]-4-methylphenyl]-2-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]ethanone;1-[3-[2-(2-amino-1,3-thiazol-5-yl)ethynyl]-4-methylphenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;1-[3-[2-(2-amino-1,3-thiazol-5-yl)ethynyl]-4-methylphenyl]-2-[4-(trifluoromethyl)-2-pyridinyl]ethanone;1-[3-[2-[2-(2-cyclopropyl-2-oxoethyl)-1,3-thiazol-5-yl]ethynyl]-4-methylphenyl]-2-[3-[4-[(dimethylamino)methyl]imidazol-1-yl]-5-(trifluoromethyl)phenyl]ethanone;2-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-1-[4-methyl-3-[2-[2-[(2-methylpyrimidin-4-yl)methyl]-1,3-thiazol-5-yl]ethynyl]phenyl]ethanone

1-[3-[2-(2-amino-1,3-thiazol-5-yl)ethynyl]-4-methylphenyl]-2-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]ethanone;1-[3-[2-(2-amino-1,3-thiazol-5-yl)ethynyl]-4-methylphenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;1-[3-[2-(2-amino-1,3-thiazol-5-yl)ethynyl]-4-methylphenyl]-2-[4-(trifluoromethyl)-2-pyridinyl]ethanone;1-[3-[2-[2-(2-cyclopropyl-2-oxoethyl)-1,3-thiazol-5-yl]ethynyl]-4-methylphenyl]-2-[3-[4-[(dimethylamino)methyl]imidazol-1-yl]-5-(trifluoromethyl)phenyl]ethanone;2-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-1-[4-methyl-3-[2-[2-[(2-methylpyrimidin-4-yl)methyl]-1,3-thiazol-5-yl]ethynyl]phenyl]ethanone (PubChem CID 158821558) has the molecular formula C₁₃₅H₁₁₃F₁₅N₂₀O₆S₅ and a molecular weight of 2556.83 g/mol. Its IUPAC name is 1-[3-[2-(2-amino-1,3-thiazol-5-yl)ethynyl]-4-methylphenyl]-2-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]ethanone;1-[3-[2-(2-amino-1,3-thiazol-5-yl)ethynyl]-4-methylphenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;1-[3-[2-(2-amino-1,3-thiazol-5-yl)ethynyl]-4-methylphenyl]-2-[4-(trifluoromethyl)-2-pyridinyl]ethanone;1-[3-[2-[2-(2-cyclopropyl-2-oxoethyl)-1,3-thiazol-5-yl]ethynyl]-4-methylphenyl]-2-[3-[4-[(dimethylamino)methyl]imidazol-1-yl]-5-(trifluoromethyl)phenyl]ethanone;2-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-1-[4-methyl-3-[2-[2-[(2-methylpyrimidin-4-yl)methyl]-1,3-thiazol-5-yl]ethynyl]phenyl]ethanone.

Molecular Properties

• Compound Name: 1-[3-[2-(2-amino-1,3-thiazol-5-yl)ethynyl]-4-methylphenyl]-2-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]ethanone;1-[3-[2-(2-amino-1,3-thiazol-5-yl)ethynyl]-4-methylphenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;1-[3-[2-(2-amino-1,3-thiazol-5-yl)ethynyl]-4-methylphenyl]-2-[4-(trifluoromethyl)-2-pyridinyl]ethanone;1-[3-[2-[2-(2-cyclopropyl-2-oxoethyl)-1,3-thiazol-5-yl]ethynyl]-4-methylphenyl]-2-[3-[4-[(dimethylamino)methyl]imidazol-1-yl]-5-(trifluoromethyl)phenyl]ethanone;2-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-1-[4-methyl-3-[2-[2-[(2-methylpyrimidin-4-yl)methyl]-1,3-thiazol-5-yl]ethynyl]phenyl]ethanone
• PubChem CID: 158821558
• Molecular Formula: C₁₃₅H₁₁₃F₁₅N₂₀O₆S₅
• Molecular Weight: 2556.83 g/mol
• Exact Mass: 2554.75
• IUPAC Name: 1-[3-[2-(2-amino-1,3-thiazol-5-yl)ethynyl]-4-methylphenyl]-2-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]ethanone;1-[3-[2-(2-amino-1,3-thiazol-5-yl)ethynyl]-4-methylphenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;1-[3-[2-(2-amino-1,3-thiazol-5-yl)ethynyl]-4-methylphenyl]-2-[4-(trifluoromethyl)-2-pyridinyl]ethanone;1-[3-[2-[2-(2-cyclopropyl-2-oxoethyl)-1,3-thiazol-5-yl]ethynyl]-4-methylphenyl]-2-[3-[4-[(dimethylamino)methyl]imidazol-1-yl]-5-(trifluoromethyl)phenyl]ethanone;2-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-1-[4-methyl-3-[2-[2-[(2-methylpyrimidin-4-yl)methyl]-1,3-thiazol-5-yl]ethynyl]phenyl]ethanone
• SMILES: Cc1ccc(C(=O)Cc2cc(-n3cnc(CN(C)C)c3)cc(C(F)(F)F)c2)cc1C#Cc1cnc(CC(=O)C2CC2)s1.Cc1ccc(C(=O)Cc2cc(C(F)(F)F)ccn2)cc1C#Cc1cnc(N)s1.Cc1ccc(C(=O)Cc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc(N)s1.Cc1cn(-c2cc(CC(=O)c3ccc(C)c(C#Cc4cnc(Cc5ccnc(C)n5)s4)c3)cc(C(F)(F)F)c2)cn1.Cc1cn(-c2cc(CC(=O)c3ccc(C)c(C#Cc4cnc(N)s4)c3)cc(C(F)(F)F)c2)cn1
• InChI: InChI=1S/C32H29F3N4O2S.C31H24F3N5OS.C27H27F3N4OS.C25H19F3N4OS.C20H14F3N3OS/c1-20-4-5-24(13-23(20)8-9-28-16-36-31(42-28)15-30(41)22-6-7-22)29(40)12-21-10-25(32(33,34)35)14-27(11-21)39-18-26(37-19-39)17-38(2)3;1-19-4-5-24(13-23(19)6-7-28-16-36-30(41-28)15-26-8-9-35-21(3)38-26)29(40)12-22-10-25(31(32,33)34)14-27(11-22)39-17-20(2)37-18-39;1-18-3-5-21(15-20(18)7-8-23-16-32-26(31)36-23)25(35)14-19-4-6-22(24(13-19)27(28,29)30)17-34-11-9-33(2)10-12-34;1-15-3-4-19(10-18(15)5-6-22-12-30-24(29)34-22)23(33)9-17-7-20(25(26,27)28)11-21(8-17)32-13-16(2)31-14-32;1-12-2-3-14(8-13(12)4-5-17-11-26-19(24)28-17)18(27)10-16-9-15(6-7-25-16)20(21,22)23/h4-5,10-11,13-14,16,18-19,22H,6-7,12,15,17H2,1-3H3;4-5,8-11,13-14,16-18H,12,15H2,1-3H3;3-6,13,15-16H,9-12,14,17H2,1-2H3,(H2,31,32);3-4,7-8,10-14H,9H2,1-2H3,(H2,29,30);2-3,6-9,11H,10H2,1H3,(H2,24,26)
• InChIKey: IVYAFZQWUCFPFR-UHFFFAOYSA-N
• XLogP: 26.81
• TPSA: 346.78 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 31
• Rotatable Bonds: 27
• Heavy Atoms: 181
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2556.83
LogP ≤ 5	26.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-(2-amino-1,3-thiazol-5-yl)ethynyl]-4-methylphenyl]-2-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]ethanone;1-[3-[2-(2-amino-1,3-thiazol-5-yl)ethynyl]-4-methylphenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;1-[3-[2-(2-amino-1,3-thiazol-5-yl)ethynyl]-4-methylphenyl]-2-[4-(trifluoromethyl)-2-pyridinyl]ethanone;1-[3-[2-[2-(2-cyclopropyl-2-oxoethyl)-1,3-thiazol-5-yl]ethynyl]-4-methylphenyl]-2-[3-[4-[(dimethylamino)methyl]imidazol-1-yl]-5-(trifluoromethyl)phenyl]ethanone;2-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-1-[4-methyl-3-[2-[2-[(2-methylpyrimidin-4-yl)methyl]-1,3-thiazol-5-yl]ethynyl]phenyl]ethanone?

The IUPAC name of 1-[3-[2-(2-amino-1,3-thiazol-5-yl)ethynyl]-4-methylphenyl]-2-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]ethanone;1-[3-[2-(2-amino-1,3-thiazol-5-yl)ethynyl]-4-methylphenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;1-[3-[2-(2-amino-1,3-thiazol-5-yl)ethynyl]-4-methylphenyl]-2-[4-(trifluoromethyl)-2-pyridinyl]ethanone;1-[3-[2-[2-(2-cyclopropyl-2-oxoethyl)-1,3-thiazol-5-yl]ethynyl]-4-methylphenyl]-2-[3-[4-[(dimethylamino)methyl]imidazol-1-yl]-5-(trifluoromethyl)phenyl]ethanone;2-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-1-[4-methyl-3-[2-[2-[(2-methylpyrimidin-4-yl)methyl]-1,3-thiazol-5-yl]ethynyl]phenyl]ethanone (CID 158821558) is 1-[3-[2-(2-amino-1,3-thiazol-5-yl)ethynyl]-4-methylphenyl]-2-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]ethanone;1-[3-[2-(2-amino-1,3-thiazol-5-yl)ethynyl]-4-methylphenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;1-[3-[2-(2-amino-1,3-thiazol-5-yl)ethynyl]-4-methylphenyl]-2-[4-(trifluoromethyl)-2-pyridinyl]ethanone;1-[3-[2-[2-(2-cyclopropyl-2-oxoethyl)-1,3-thiazol-5-yl]ethynyl]-4-methylphenyl]-2-[3-[4-[(dimethylamino)methyl]imidazol-1-yl]-5-(trifluoromethyl)phenyl]ethanone;2-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-1-[4-methyl-3-[2-[2-[(2-methylpyrimidin-4-yl)methyl]-1,3-thiazol-5-yl]ethynyl]phenyl]ethanone.

What is the SMILES notation for 1-[3-[2-(2-amino-1,3-thiazol-5-yl)ethynyl]-4-methylphenyl]-2-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]ethanone;1-[3-[2-(2-amino-1,3-thiazol-5-yl)ethynyl]-4-methylphenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;1-[3-[2-(2-amino-1,3-thiazol-5-yl)ethynyl]-4-methylphenyl]-2-[4-(trifluoromethyl)-2-pyridinyl]ethanone;1-[3-[2-[2-(2-cyclopropyl-2-oxoethyl)-1,3-thiazol-5-yl]ethynyl]-4-methylphenyl]-2-[3-[4-[(dimethylamino)methyl]imidazol-1-yl]-5-(trifluoromethyl)phenyl]ethanone;2-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-1-[4-methyl-3-[2-[2-[(2-methylpyrimidin-4-yl)methyl]-1,3-thiazol-5-yl]ethynyl]phenyl]ethanone?

The canonical SMILES for 1-[3-[2-(2-amino-1,3-thiazol-5-yl)ethynyl]-4-methylphenyl]-2-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]ethanone;1-[3-[2-(2-amino-1,3-thiazol-5-yl)ethynyl]-4-methylphenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;1-[3-[2-(2-amino-1,3-thiazol-5-yl)ethynyl]-4-methylphenyl]-2-[4-(trifluoromethyl)-2-pyridinyl]ethanone;1-[3-[2-[2-(2-cyclopropyl-2-oxoethyl)-1,3-thiazol-5-yl]ethynyl]-4-methylphenyl]-2-[3-[4-[(dimethylamino)methyl]imidazol-1-yl]-5-(trifluoromethyl)phenyl]ethanone;2-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-1-[4-methyl-3-[2-[2-[(2-methylpyrimidin-4-yl)methyl]-1,3-thiazol-5-yl]ethynyl]phenyl]ethanone is Cc1ccc(C(=O)Cc2cc(-n3cnc(CN(C)C)c3)cc(C(F)(F)F)c2)cc1C#Cc1cnc(CC(=O)C2CC2)s1.Cc1ccc(C(=O)Cc2cc(C(F)(F)F)ccn2)cc1C#Cc1cnc(N)s1.Cc1ccc(C(=O)Cc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc(N)s1.Cc1cn(-c2cc(CC(=O)c3ccc(C)c(C#Cc4cnc(Cc5ccnc(C)n5)s4)c3)cc(C(F)(F)F)c2)cn1.Cc1cn(-c2cc(CC(=O)c3ccc(C)c(C#Cc4cnc(N)s4)c3)cc(C(F)(F)F)c2)cn1.

What is the InChIKey of 1-[3-[2-(2-amino-1,3-thiazol-5-yl)ethynyl]-4-methylphenyl]-2-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]ethanone;1-[3-[2-(2-amino-1,3-thiazol-5-yl)ethynyl]-4-methylphenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;1-[3-[2-(2-amino-1,3-thiazol-5-yl)ethynyl]-4-methylphenyl]-2-[4-(trifluoromethyl)-2-pyridinyl]ethanone;1-[3-[2-[2-(2-cyclopropyl-2-oxoethyl)-1,3-thiazol-5-yl]ethynyl]-4-methylphenyl]-2-[3-[4-[(dimethylamino)methyl]imidazol-1-yl]-5-(trifluoromethyl)phenyl]ethanone;2-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-1-[4-methyl-3-[2-[2-[(2-methylpyrimidin-4-yl)methyl]-1,3-thiazol-5-yl]ethynyl]phenyl]ethanone?

The InChIKey is IVYAFZQWUCFPFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29F3N4O2S.C31H24F3N5OS.C27H27F3N4OS.C25H19F3N4OS.C20H14F3N3OS/c1-20-4-5-24(13-23(20)8-9-28-16-36-31(42-28)15-30(41)22-6-7-22)29(40)12-21-10-25(32(33,34)35)14-27(11-21)39-18-26(37-19-39)17-38(2)3;1-19-4-5-24(13-23(19)6-7-28-16-36-30(41-28)15-26-8-9-35-21(3)38-26)29(40)12-22-10-25(31(32,33)34)14-27(11-22)39-17-20(2)37-18-39;1-18-3-5-21(15-20(18)7-8-23-16-32-26(31)36-23)25(35)14-19-4-6-22(24(13-19)27(28,29)30)17-34-11-9-33(2)10-12-34;1-15-3-4-19(10-18(15)5-6-22-12-30-24(29)34-22)23(33)9-17-7-20(25(26,27)28)11-21(8-17)32-13-16(2)31-14-32;1-12-2-3-14(8-13(12)4-5-17-11-26-19(24)28-17)18(27)10-16-9-15(6-7-25-16)20(21,22)23/h4-5,10-11,13-14,16,18-19,22H,6-7,12,15,17H2,1-3H3;4-5,8-11,13-14,16-18H,12,15H2,1-3H3;3-6,13,15-16H,9-12,14,17H2,1-2H3,(H2,31,32);3-4,7-8,10-14H,9H2,1-2H3,(H2,29,30);2-3,6-9,11H,10H2,1H3,(H2,24,26).

What are the key properties of 1-[3-[2-(2-amino-1,3-thiazol-5-yl)ethynyl]-4-methylphenyl]-2-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]ethanone;1-[3-[2-(2-amino-1,3-thiazol-5-yl)ethynyl]-4-methylphenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;1-[3-[2-(2-amino-1,3-thiazol-5-yl)ethynyl]-4-methylphenyl]-2-[4-(trifluoromethyl)-2-pyridinyl]ethanone;1-[3-[2-[2-(2-cyclopropyl-2-oxoethyl)-1,3-thiazol-5-yl]ethynyl]-4-methylphenyl]-2-[3-[4-[(dimethylamino)methyl]imidazol-1-yl]-5-(trifluoromethyl)phenyl]ethanone;2-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-1-[4-methyl-3-[2-[2-[(2-methylpyrimidin-4-yl)methyl]-1,3-thiazol-5-yl]ethynyl]phenyl]ethanone?

1-[3-[2-(2-amino-1,3-thiazol-5-yl)ethynyl]-4-methylphenyl]-2-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]ethanone;1-[3-[2-(2-amino-1,3-thiazol-5-yl)ethynyl]-4-methylphenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;1-[3-[2-(2-amino-1,3-thiazol-5-yl)ethynyl]-4-methylphenyl]-2-[4-(trifluoromethyl)-2-pyridinyl]ethanone;1-[3-[2-[2-(2-cyclopropyl-2-oxoethyl)-1,3-thiazol-5-yl]ethynyl]-4-methylphenyl]-2-[3-[4-[(dimethylamino)methyl]imidazol-1-yl]-5-(trifluoromethyl)phenyl]ethanone;2-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-1-[4-methyl-3-[2-[2-[(2-methylpyrimidin-4-yl)methyl]-1,3-thiazol-5-yl]ethynyl]phenyl]ethanone has a molecular weight of 2556.83 g/mol, XLogP of 26.81, 27 rotatable bonds, 3 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[2-(2-amino-1,3-thiazol-5-yl)ethynyl]-4-methylphenyl]-2-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]ethanone;1-[3-[2-(2-amino-1,3-thiazol-5-yl)ethynyl]-4-methylphenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;1-[3-[2-(2-amino-1,3-thiazol-5-yl)ethynyl]-4-methylphenyl]-2-[4-(trifluoromethyl)-2-pyridinyl]ethanone;1-[3-[2-[2-(2-cyclopropyl-2-oxoethyl)-1,3-thiazol-5-yl]ethynyl]-4-methylphenyl]-2-[3-[4-[(dimethylamino)methyl]imidazol-1-yl]-5-(trifluoromethyl)phenyl]ethanone;2-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-1-[4-methyl-3-[2-[2-[(2-methylpyrimidin-4-yl)methyl]-1,3-thiazol-5-yl]ethynyl]phenyl]ethanone is sourced from PubChem (CID 158821558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158821558 — identifiers, structure, computed properties (public domain)

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