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

C18H17F3N4O3S — CID 166326972

IUPACN-[4-(4,5-dimethylimidazol-1-yl)phenyl]-5-methyl-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid
SMILESCc1ncn(-c2ccc(NC(=O)c3ncsc3C)cc2)c1C.O=C(O)C(F)(F)F
InChIInChI=1S/C16H16N4OS.C2HF3O2/c1-10-11(2)20(8-17-10)14-6-4-13(5-7-14)19-16(21)15-12(3)22-9-18-15;3-2(4,5)1(6)7/h4-9H,1-3H3,(H,19,21);(H,6,7)
InChIKeyIVIAOXWHQRABJP-UHFFFAOYSA-N
MW426.42 g/mol
LogP4.14
Rot. Bonds3

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

N-[4-(4,5-dimethylimidazol-1-yl)phenyl]-5-methyl-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 166326972) has the molecular formula C18H17F3N4O3S and a molecular weight of 426.42 g/mol. Its IUPAC name is N-[4-(4,5-dimethylimidazol-1-yl)phenyl]-5-methyl-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[4-(4,5-dimethylimidazol-1-yl)phenyl]-5-methyl-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID166326972
Molecular FormulaC18H17F3N4O3S
Molecular Weight426.42 g/mol
Exact Mass426.10
IUPAC NameN-[4-(4,5-dimethylimidazol-1-yl)phenyl]-5-methyl-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid
SMILESCc1ncn(-c2ccc(NC(=O)c3ncsc3C)cc2)c1C.O=C(O)C(F)(F)F
InChIInChI=1S/C16H16N4OS.C2HF3O2/c1-10-11(2)20(8-17-10)14-6-4-13(5-7-14)19-16(21)15-12(3)22-9-18-15;3-2(4,5)1(6)7/h4-9H,1-3H3,(H,19,21);(H,6,7)
InChIKeyIVIAOXWHQRABJP-UHFFFAOYSA-N
XLogP4.14
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.42
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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-thiazole-3-carboxamide;2,2,2-trifluoroacetic acid
CID 166326962
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]-3-fluoropyridine-2-carboxamide
CID 166327066
N-[4-(4,5-dimethylimidazol-1-yl)phenyl]-4-(hydroxymethyl)-5-methylfuran-2-carboxamide;2,2,2-trifluoroacetic acid
CID 166327067
N-[4-(4,5-dimethylimidazol-1-yl)phenyl]-3-methylpyridine-2-carboxamide
CID 166215509
5-amino-N-[4-(4,5-dimethylimidazol-1-yl)phenyl]pentanamide;2,2,2-trifluoroacetic acid
CID 166299142
N-(4-fluorophenyl)-5-methyl-1,3-thiazole-4-carboxamide
CID 110858632
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
N-[4-(4,5-dimethylimidazol-1-yl)phenyl]-3-(methylsulfamoyl)propanamide;2,2,2-trifluoroacetic acid
CID 167745317
1-cyclopropyl-N-[4-(4,5-dimethylimidazol-1-yl)phenyl]-6-oxopyridine-3-carboxamide;2,2,2-trifluoroacetic acid
CID 166241183

Frequently Asked Questions

What is the IUPAC name of N-[4-(4,5-dimethylimidazol-1-yl)phenyl]-5-methyl-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[4-(4,5-dimethylimidazol-1-yl)phenyl]-5-methyl-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid (CID 166326972) is N-[4-(4,5-dimethylimidazol-1-yl)phenyl]-5-methyl-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[4-(4,5-dimethylimidazol-1-yl)phenyl]-5-methyl-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[4-(4,5-dimethylimidazol-1-yl)phenyl]-5-methyl-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid is Cc1ncn(-c2ccc(NC(=O)c3ncsc3C)cc2)c1C.O=C(O)C(F)(F)F.
What is the InChIKey of N-[4-(4,5-dimethylimidazol-1-yl)phenyl]-5-methyl-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is IVIAOXWHQRABJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4OS.C2HF3O2/c1-10-11(2)20(8-17-10)14-6-4-13(5-7-14)19-16(21)15-12(3)22-9-18-15;3-2(4,5)1(6)7/h4-9H,1-3H3,(H,19,21);(H,6,7).
What are the key properties of N-[4-(4,5-dimethylimidazol-1-yl)phenyl]-5-methyl-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid?
N-[4-(4,5-dimethylimidazol-1-yl)phenyl]-5-methyl-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 426.42 g/mol, XLogP of 4.14, 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]-5-methyl-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 166326972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).