3-tert-butyl-6-thiophen-2-yl-4-(trifluoromethyl)-[1,2]oxazolo[5,4-b]pyridine

C15H13F3N2OS — CID 2110980

IUPAC3-tert-butyl-6-thiophen-2-yl-4-(trifluoromethyl)-[1,2]oxazolo[5,4-b]pyridine
SMILESCC(C)(C)c1noc2nc(-c3cccs3)cc(C(F)(F)F)c12
InChIInChI=1S/C15H13F3N2OS/c1-14(2,3)12-11-8(15(16,17)18)7-9(10-5-4-6-22-10)19-13(11)21-20-12/h4-7H,1-3H3
InChIKeyIZDHZEHZJSVLPI-UHFFFAOYSA-N
MW326.34 g/mol
LogP5.27
Rot. Bonds1

About 3-tert-butyl-6-thiophen-2-yl-4-(trifluoromethyl)-[1,2]oxazolo[5,4-b]pyridine

3-tert-butyl-6-thiophen-2-yl-4-(trifluoromethyl)-[1,2]oxazolo[5,4-b]pyridine (PubChem CID 2110980) has the molecular formula C15H13F3N2OS and a molecular weight of 326.34 g/mol. Its IUPAC name is 3-tert-butyl-6-thiophen-2-yl-4-(trifluoromethyl)-[1,2]oxazolo[5,4-b]pyridine.

Molecular Properties

Compound Name3-tert-butyl-6-thiophen-2-yl-4-(trifluoromethyl)-[1,2]oxazolo[5,4-b]pyridine
PubChem CID2110980
Molecular FormulaC15H13F3N2OS
Molecular Weight326.34 g/mol
Exact Mass326.07
IUPAC Name3-tert-butyl-6-thiophen-2-yl-4-(trifluoromethyl)-[1,2]oxazolo[5,4-b]pyridine
SMILESCC(C)(C)c1noc2nc(-c3cccs3)cc(C(F)(F)F)c12
InChIInChI=1S/C15H13F3N2OS/c1-14(2,3)12-11-8(15(16,17)18)7-9(10-5-4-6-22-10)19-13(11)21-20-12/h4-7H,1-3H3
InChIKeyIZDHZEHZJSVLPI-UHFFFAOYSA-N
XLogP5.27
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.34
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-6-thiophen-2-yl-4-(trifluoromethyl)-[1,2]oxazolo[5,4-b]pyridine?
The IUPAC name of 3-tert-butyl-6-thiophen-2-yl-4-(trifluoromethyl)-[1,2]oxazolo[5,4-b]pyridine (CID 2110980) is 3-tert-butyl-6-thiophen-2-yl-4-(trifluoromethyl)-[1,2]oxazolo[5,4-b]pyridine.
What is the SMILES notation for 3-tert-butyl-6-thiophen-2-yl-4-(trifluoromethyl)-[1,2]oxazolo[5,4-b]pyridine?
The canonical SMILES for 3-tert-butyl-6-thiophen-2-yl-4-(trifluoromethyl)-[1,2]oxazolo[5,4-b]pyridine is CC(C)(C)c1noc2nc(-c3cccs3)cc(C(F)(F)F)c12.
What is the InChIKey of 3-tert-butyl-6-thiophen-2-yl-4-(trifluoromethyl)-[1,2]oxazolo[5,4-b]pyridine?
The InChIKey is IZDHZEHZJSVLPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F3N2OS/c1-14(2,3)12-11-8(15(16,17)18)7-9(10-5-4-6-22-10)19-13(11)21-20-12/h4-7H,1-3H3.
What are the key properties of 3-tert-butyl-6-thiophen-2-yl-4-(trifluoromethyl)-[1,2]oxazolo[5,4-b]pyridine?
3-tert-butyl-6-thiophen-2-yl-4-(trifluoromethyl)-[1,2]oxazolo[5,4-b]pyridine has a molecular weight of 326.34 g/mol, XLogP of 5.27, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-6-thiophen-2-yl-4-(trifluoromethyl)-[1,2]oxazolo[5,4-b]pyridine is sourced from PubChem (CID 2110980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).