N-[4-(4,5-dimethylimidazol-1-yl)phenyl]-1,2-thiazole-3-carboxamide;2,2,2-trifluoroacetic acid

C17H15F3N4O3S — CID 166326962

IUPACN-[4-(4,5-dimethylimidazol-1-yl)phenyl]-1,2-thiazole-3-carboxamide;2,2,2-trifluoroacetic acid
SMILESCc1ncn(-c2ccc(NC(=O)c3ccsn3)cc2)c1C.O=C(O)C(F)(F)F
InChIInChI=1S/C15H14N4OS.C2HF3O2/c1-10-11(2)19(9-16-10)13-5-3-12(4-6-13)17-15(20)14-7-8-21-18-14;3-2(4,5)1(6)7/h3-9H,1-2H3,(H,17,20);(H,6,7)
InChIKeyJPVQYKXQLAGGJX-UHFFFAOYSA-N
MW412.39 g/mol
LogP3.83
Rot. Bonds3

About N-[4-(4,5-dimethylimidazol-1-yl)phenyl]-1,2-thiazole-3-carboxamide;2,2,2-trifluoroacetic acid

N-[4-(4,5-dimethylimidazol-1-yl)phenyl]-1,2-thiazole-3-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 166326962) has the molecular formula C17H15F3N4O3S and a molecular weight of 412.39 g/mol. Its IUPAC name is N-[4-(4,5-dimethylimidazol-1-yl)phenyl]-1,2-thiazole-3-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[4-(4,5-dimethylimidazol-1-yl)phenyl]-1,2-thiazole-3-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID166326962
Molecular FormulaC17H15F3N4O3S
Molecular Weight412.39 g/mol
Exact Mass412.08
IUPAC NameN-[4-(4,5-dimethylimidazol-1-yl)phenyl]-1,2-thiazole-3-carboxamide;2,2,2-trifluoroacetic acid
SMILESCc1ncn(-c2ccc(NC(=O)c3ccsn3)cc2)c1C.O=C(O)C(F)(F)F
InChIInChI=1S/C15H14N4OS.C2HF3O2/c1-10-11(2)19(9-16-10)13-5-3-12(4-6-13)17-15(20)14-7-8-21-18-14;3-2(4,5)1(6)7/h3-9H,1-2H3,(H,17,20);(H,6,7)
InChIKeyJPVQYKXQLAGGJX-UHFFFAOYSA-N
XLogP3.83
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.39
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4-(4,5-dimethylimidazol-1-yl)phenyl]-2,5-dimethylpyrazole-3-carboxamide;2,2,2-trifluoroacetic acid
CID 166215437
N-[4-(4,5-dimethylimidazol-1-yl)phenyl]-5-methyl-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid
CID 166326972
N-[4-(4,5-dimethylimidazol-1-yl)phenyl]-3-fluoropyridine-2-carboxamide;2,2,2-trifluoroacetic acid
CID 166327065
N-[4-(4,5-dimethylimidazol-1-yl)phenyl]-1-(2-hydroxyethyl)triazole-4-carboxamide;2,2,2-trifluoroacetic acid
CID 166278311
N-[4-(4,5-dimethylimidazol-1-yl)phenyl]-2,3-dihydro-[1,4]dioxino[2,3-c]pyridine-7-carboxamide;2,2,2-trifluoroacetic acid
CID 166327061
1-cyclopropyl-N-[4-(4,5-dimethylimidazol-1-yl)phenyl]-6-oxopyridine-3-carboxamide;2,2,2-trifluoroacetic acid
CID 166241183
N-[4-(4,5-dimethylimidazol-1-yl)phenyl]-4-(hydroxymethyl)-5-methylfuran-2-carboxamide;2,2,2-trifluoroacetic acid
CID 166327067
5-amino-N-[4-(4,5-dimethylimidazol-1-yl)phenyl]pentanamide;2,2,2-trifluoroacetic acid
CID 166299142
N-[4-(4,5-dimethylimidazol-1-yl)phenyl]-3-(methylsulfamoyl)propanamide;2,2,2-trifluoroacetic acid
CID 167745317
N-[4-(4,5-dimethylimidazol-1-yl)phenyl]-3-fluoropyridine-2-carboxamide
CID 166327066
6-(difluoromethyl)-N-[4-(4,5-dimethylimidazol-1-yl)phenyl]pyrimidine-4-carboxamide
CID 166327030
N-[4-(4,5-dimethylimidazol-1-yl)phenyl]-3-methylpyridine-2-carboxamide
CID 166215509

Frequently Asked Questions

What is the IUPAC name of N-[4-(4,5-dimethylimidazol-1-yl)phenyl]-1,2-thiazole-3-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[4-(4,5-dimethylimidazol-1-yl)phenyl]-1,2-thiazole-3-carboxamide;2,2,2-trifluoroacetic acid (CID 166326962) is N-[4-(4,5-dimethylimidazol-1-yl)phenyl]-1,2-thiazole-3-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[4-(4,5-dimethylimidazol-1-yl)phenyl]-1,2-thiazole-3-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[4-(4,5-dimethylimidazol-1-yl)phenyl]-1,2-thiazole-3-carboxamide;2,2,2-trifluoroacetic acid is Cc1ncn(-c2ccc(NC(=O)c3ccsn3)cc2)c1C.O=C(O)C(F)(F)F.
What is the InChIKey of N-[4-(4,5-dimethylimidazol-1-yl)phenyl]-1,2-thiazole-3-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is JPVQYKXQLAGGJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N4OS.C2HF3O2/c1-10-11(2)19(9-16-10)13-5-3-12(4-6-13)17-15(20)14-7-8-21-18-14;3-2(4,5)1(6)7/h3-9H,1-2H3,(H,17,20);(H,6,7).
What are the key properties of N-[4-(4,5-dimethylimidazol-1-yl)phenyl]-1,2-thiazole-3-carboxamide;2,2,2-trifluoroacetic acid?
N-[4-(4,5-dimethylimidazol-1-yl)phenyl]-1,2-thiazole-3-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 412.39 g/mol, XLogP of 3.83, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4,5-dimethylimidazol-1-yl)phenyl]-1,2-thiazole-3-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 166326962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).