2-[(4-tert-butylthiadiazole-5-carbonyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid

C11H14F3N3O3S — CID 79791678

IUPAC2-[(4-tert-butylthiadiazole-5-carbonyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid
SMILESCC(C)(C)c1nnsc1C(=O)NC(C)(C(=O)O)C(F)(F)F
InChIInChI=1S/C11H14F3N3O3S/c1-9(2,3)6-5(21-17-16-6)7(18)15-10(4,8(19)20)11(12,13)14/h1-4H3,(H,15,18)(H,19,20)
InChIKeyIJSXKTWXQNINCR-UHFFFAOYSA-N
MW325.31 g/mol
LogP1.97
Rot. Bonds3

About 2-[(4-tert-butylthiadiazole-5-carbonyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid

2-[(4-tert-butylthiadiazole-5-carbonyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid (PubChem CID 79791678) has the molecular formula C11H14F3N3O3S and a molecular weight of 325.31 g/mol. Its IUPAC name is 2-[(4-tert-butylthiadiazole-5-carbonyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[(4-tert-butylthiadiazole-5-carbonyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid
PubChem CID79791678
Molecular FormulaC11H14F3N3O3S
Molecular Weight325.31 g/mol
Exact Mass325.07
IUPAC Name2-[(4-tert-butylthiadiazole-5-carbonyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid
SMILESCC(C)(C)c1nnsc1C(=O)NC(C)(C(=O)O)C(F)(F)F
InChIInChI=1S/C11H14F3N3O3S/c1-9(2,3)6-5(21-17-16-6)7(18)15-10(4,8(19)20)11(12,13)14/h1-4H3,(H,15,18)(H,19,20)
InChIKeyIJSXKTWXQNINCR-UHFFFAOYSA-N
XLogP1.97
TPSA92.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.31
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[(4-tert-butylthiadiazole-5-carbonyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(4-tert-butylthiadiazole-5-carbonyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid?
The IUPAC name of 2-[(4-tert-butylthiadiazole-5-carbonyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid (CID 79791678) is 2-[(4-tert-butylthiadiazole-5-carbonyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid.
What is the SMILES notation for 2-[(4-tert-butylthiadiazole-5-carbonyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid?
The canonical SMILES for 2-[(4-tert-butylthiadiazole-5-carbonyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid is CC(C)(C)c1nnsc1C(=O)NC(C)(C(=O)O)C(F)(F)F.
What is the InChIKey of 2-[(4-tert-butylthiadiazole-5-carbonyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid?
The InChIKey is IJSXKTWXQNINCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F3N3O3S/c1-9(2,3)6-5(21-17-16-6)7(18)15-10(4,8(19)20)11(12,13)14/h1-4H3,(H,15,18)(H,19,20).
What are the key properties of 2-[(4-tert-butylthiadiazole-5-carbonyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid?
2-[(4-tert-butylthiadiazole-5-carbonyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid has a molecular weight of 325.31 g/mol, XLogP of 1.97, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-tert-butylthiadiazole-5-carbonyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid is sourced from PubChem (CID 79791678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).