2-[(4-tert-butylthiadiazole-5-carbonyl)-(2,2,2-trifluoroethyl)amino]acetic acid

C11H14F3N3O3S — CID 79265063

IUPAC2-[(4-tert-butylthiadiazole-5-carbonyl)-(2,2,2-trifluoroethyl)amino]acetic acid
SMILESCC(C)(C)c1nnsc1C(=O)N(CC(=O)O)CC(F)(F)F
InChIInChI=1S/C11H14F3N3O3S/c1-10(2,3)8-7(21-16-15-8)9(20)17(4-6(18)19)5-11(12,13)14/h4-5H2,1-3H3,(H,18,19)
InChIKeyCAZBORWMIOXXLY-UHFFFAOYSA-N
MW325.31 g/mol
LogP1.92
Rot. Bonds4

About 2-[(4-tert-butylthiadiazole-5-carbonyl)-(2,2,2-trifluoroethyl)amino]acetic acid

2-[(4-tert-butylthiadiazole-5-carbonyl)-(2,2,2-trifluoroethyl)amino]acetic acid (PubChem CID 79265063) has the molecular formula C11H14F3N3O3S and a molecular weight of 325.31 g/mol. Its IUPAC name is 2-[(4-tert-butylthiadiazole-5-carbonyl)-(2,2,2-trifluoroethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[(4-tert-butylthiadiazole-5-carbonyl)-(2,2,2-trifluoroethyl)amino]acetic acid
PubChem CID79265063
Molecular FormulaC11H14F3N3O3S
Molecular Weight325.31 g/mol
Exact Mass325.07
IUPAC Name2-[(4-tert-butylthiadiazole-5-carbonyl)-(2,2,2-trifluoroethyl)amino]acetic acid
SMILESCC(C)(C)c1nnsc1C(=O)N(CC(=O)O)CC(F)(F)F
InChIInChI=1S/C11H14F3N3O3S/c1-10(2,3)8-7(21-16-15-8)9(20)17(4-6(18)19)5-11(12,13)14/h4-5H2,1-3H3,(H,18,19)
InChIKeyCAZBORWMIOXXLY-UHFFFAOYSA-N
XLogP1.92
TPSA83.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.31
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-tert-butylthiadiazole-5-carbonyl)-(2,2,2-trifluoroethyl)amino]acetic acid?
The IUPAC name of 2-[(4-tert-butylthiadiazole-5-carbonyl)-(2,2,2-trifluoroethyl)amino]acetic acid (CID 79265063) is 2-[(4-tert-butylthiadiazole-5-carbonyl)-(2,2,2-trifluoroethyl)amino]acetic acid.
What is the SMILES notation for 2-[(4-tert-butylthiadiazole-5-carbonyl)-(2,2,2-trifluoroethyl)amino]acetic acid?
The canonical SMILES for 2-[(4-tert-butylthiadiazole-5-carbonyl)-(2,2,2-trifluoroethyl)amino]acetic acid is CC(C)(C)c1nnsc1C(=O)N(CC(=O)O)CC(F)(F)F.
What is the InChIKey of 2-[(4-tert-butylthiadiazole-5-carbonyl)-(2,2,2-trifluoroethyl)amino]acetic acid?
The InChIKey is CAZBORWMIOXXLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F3N3O3S/c1-10(2,3)8-7(21-16-15-8)9(20)17(4-6(18)19)5-11(12,13)14/h4-5H2,1-3H3,(H,18,19).
What are the key properties of 2-[(4-tert-butylthiadiazole-5-carbonyl)-(2,2,2-trifluoroethyl)amino]acetic acid?
2-[(4-tert-butylthiadiazole-5-carbonyl)-(2,2,2-trifluoroethyl)amino]acetic acid has a molecular weight of 325.31 g/mol, XLogP of 1.92, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-tert-butylthiadiazole-5-carbonyl)-(2,2,2-trifluoroethyl)amino]acetic acid is sourced from PubChem (CID 79265063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).