4-methyl-N-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]-1,3-thiazole-5-carboxamide

C13H15F3N4O2S — CID 47788887

IUPAC4-methyl-N-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]-1,3-thiazole-5-carboxamide
SMILESCc1ncsc1C(=O)NCCC(O)(c1nccn1C)C(F)(F)F
InChIInChI=1S/C13H15F3N4O2S/c1-8-9(23-7-19-8)10(21)17-4-3-12(22,13(14,15)16)11-18-5-6-20(11)2/h5-7,22H,3-4H2,1-2H3,(H,17,21)
InChIKeyKXGVEGLCEJEEER-UHFFFAOYSA-N
MW348.35 g/mol
LogP1.76
Rot. Bonds5

About 4-methyl-N-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]-1,3-thiazole-5-carboxamide

4-methyl-N-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]-1,3-thiazole-5-carboxamide (PubChem CID 47788887) has the molecular formula C13H15F3N4O2S and a molecular weight of 348.35 g/mol. Its IUPAC name is 4-methyl-N-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name4-methyl-N-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]-1,3-thiazole-5-carboxamide
PubChem CID47788887
Molecular FormulaC13H15F3N4O2S
Molecular Weight348.35 g/mol
Exact Mass348.09
IUPAC Name4-methyl-N-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]-1,3-thiazole-5-carboxamide
SMILESCc1ncsc1C(=O)NCCC(O)(c1nccn1C)C(F)(F)F
InChIInChI=1S/C13H15F3N4O2S/c1-8-9(23-7-19-8)10(21)17-4-3-12(22,13(14,15)16)11-18-5-6-20(11)2/h5-7,22H,3-4H2,1-2H3,(H,17,21)
InChIKeyKXGVEGLCEJEEER-UHFFFAOYSA-N
XLogP1.76
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.35
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]-1,3-thiazole-5-carboxamide?
The IUPAC name of 4-methyl-N-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]-1,3-thiazole-5-carboxamide (CID 47788887) is 4-methyl-N-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 4-methyl-N-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]-1,3-thiazole-5-carboxamide?
The canonical SMILES for 4-methyl-N-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]-1,3-thiazole-5-carboxamide is Cc1ncsc1C(=O)NCCC(O)(c1nccn1C)C(F)(F)F.
What is the InChIKey of 4-methyl-N-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]-1,3-thiazole-5-carboxamide?
The InChIKey is KXGVEGLCEJEEER-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3N4O2S/c1-8-9(23-7-19-8)10(21)17-4-3-12(22,13(14,15)16)11-18-5-6-20(11)2/h5-7,22H,3-4H2,1-2H3,(H,17,21).
What are the key properties of 4-methyl-N-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]-1,3-thiazole-5-carboxamide?
4-methyl-N-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]-1,3-thiazole-5-carboxamide has a molecular weight of 348.35 g/mol, XLogP of 1.76, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 47788887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).