N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butanamide

C12H14F3N5O2S — CID 47020205

IUPACN-(5-ethyl-1,3,4-thiadiazol-2-yl)-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butanamide
SMILESCCc1nnc(NC(=O)CC(O)(c2nccn2C)C(F)(F)F)s1
InChIInChI=1S/C12H14F3N5O2S/c1-3-8-18-19-10(23-8)17-7(21)6-11(22,12(13,14)15)9-16-4-5-20(9)2/h4-5,22H,3,6H2,1-2H3,(H,17,19,21)
InChIKeyCAFMXTKPBKOJIK-UHFFFAOYSA-N
MW349.34 g/mol
LogP1.61
Rot. Bonds5

About N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butanamide

N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butanamide (PubChem CID 47020205) has the molecular formula C12H14F3N5O2S and a molecular weight of 349.34 g/mol. Its IUPAC name is N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butanamide.

Molecular Properties

Compound NameN-(5-ethyl-1,3,4-thiadiazol-2-yl)-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butanamide
PubChem CID47020205
Molecular FormulaC12H14F3N5O2S
Molecular Weight349.34 g/mol
Exact Mass349.08
IUPAC NameN-(5-ethyl-1,3,4-thiadiazol-2-yl)-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butanamide
SMILESCCc1nnc(NC(=O)CC(O)(c2nccn2C)C(F)(F)F)s1
InChIInChI=1S/C12H14F3N5O2S/c1-3-8-18-19-10(23-8)17-7(21)6-11(22,12(13,14)15)9-16-4-5-20(9)2/h4-5,22H,3,6H2,1-2H3,(H,17,19,21)
InChIKeyCAFMXTKPBKOJIK-UHFFFAOYSA-N
XLogP1.61
TPSA92.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.34
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(3S)-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)-N-pyridin-2-ylbutanamide
CID 94798928
4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)-N-[4-(trifluoromethoxy)phenyl]butanamide
CID 134042876
N-(4,4-dimethylpentyl)-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butanamide
CID 111439436
N-(1-cyclopropylethyl)-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butanamide
CID 134042884
4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)-N-(1-propylpiperidin-4-yl)butanamide
CID 134042892
4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)-N-(2-methyl-4-propoxyphenyl)butanamide
CID 55953751
1-methyl-N'-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butanoyl]pyrrole-2-carbohydrazide
CID 86917139
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-hydroxy-3-phenylbutanamide
CID 110024954
N-[3-[[acetyl(ethyl)amino]methyl]phenyl]-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butanamide
CID 55655624
4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]butanamide
CID 78842114
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide
CID 2524121
4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)-N-(2-morpholin-4-ylpropyl)butanamide
CID 55636094

Frequently Asked Questions

What is the IUPAC name of N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butanamide?
The IUPAC name of N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butanamide (CID 47020205) is N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butanamide.
What is the SMILES notation for N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butanamide?
The canonical SMILES for N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butanamide is CCc1nnc(NC(=O)CC(O)(c2nccn2C)C(F)(F)F)s1.
What is the InChIKey of N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butanamide?
The InChIKey is CAFMXTKPBKOJIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3N5O2S/c1-3-8-18-19-10(23-8)17-7(21)6-11(22,12(13,14)15)9-16-4-5-20(9)2/h4-5,22H,3,6H2,1-2H3,(H,17,19,21).
What are the key properties of N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butanamide?
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butanamide has a molecular weight of 349.34 g/mol, XLogP of 1.61, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butanamide is sourced from PubChem (CID 47020205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).