3-(1,3-benzodioxol-5-yl)-6-(5-chlorothiophen-2-yl)-4-(trifluoromethyl)-[1,2]oxazolo[5,4-b]pyridine

C18H8ClF3N2O3S — CID 29091360

IUPAC3-(1,3-benzodioxol-5-yl)-6-(5-chlorothiophen-2-yl)-4-(trifluoromethyl)-[1,2]oxazolo[5,4-b]pyridine
SMILESFC(F)(F)c1cc(-c2ccc(Cl)s2)nc2onc(-c3ccc4c(c3)OCO4)c12
InChIInChI=1S/C18H8ClF3N2O3S/c19-14-4-3-13(28-14)10-6-9(18(20,21)22)15-16(24-27-17(15)23-10)8-1-2-11-12(5-8)26-7-25-11/h1-6H,7H2
InChIKeyAZOQQGAQAZZNIZ-UHFFFAOYSA-N
MW424.79 g/mol
LogP6.02
Rot. Bonds2

About 3-(1,3-benzodioxol-5-yl)-6-(5-chlorothiophen-2-yl)-4-(trifluoromethyl)-[1,2]oxazolo[5,4-b]pyridine

3-(1,3-benzodioxol-5-yl)-6-(5-chlorothiophen-2-yl)-4-(trifluoromethyl)-[1,2]oxazolo[5,4-b]pyridine (PubChem CID 29091360) has the molecular formula C18H8ClF3N2O3S and a molecular weight of 424.79 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-6-(5-chlorothiophen-2-yl)-4-(trifluoromethyl)-[1,2]oxazolo[5,4-b]pyridine.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-6-(5-chlorothiophen-2-yl)-4-(trifluoromethyl)-[1,2]oxazolo[5,4-b]pyridine
PubChem CID29091360
Molecular FormulaC18H8ClF3N2O3S
Molecular Weight424.79 g/mol
Exact Mass423.99
IUPAC Name3-(1,3-benzodioxol-5-yl)-6-(5-chlorothiophen-2-yl)-4-(trifluoromethyl)-[1,2]oxazolo[5,4-b]pyridine
SMILESFC(F)(F)c1cc(-c2ccc(Cl)s2)nc2onc(-c3ccc4c(c3)OCO4)c12
InChIInChI=1S/C18H8ClF3N2O3S/c19-14-4-3-13(28-14)10-6-9(18(20,21)22)15-16(24-27-17(15)23-10)8-1-2-11-12(5-8)26-7-25-11/h1-6H,7H2
InChIKeyAZOQQGAQAZZNIZ-UHFFFAOYSA-N
XLogP6.02
TPSA57.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.79
LogP ≤ 56.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-6-(5-chlorothiophen-2-yl)-4-(trifluoromethyl)-[1,2]oxazolo[5,4-b]pyridine?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-6-(5-chlorothiophen-2-yl)-4-(trifluoromethyl)-[1,2]oxazolo[5,4-b]pyridine (CID 29091360) is 3-(1,3-benzodioxol-5-yl)-6-(5-chlorothiophen-2-yl)-4-(trifluoromethyl)-[1,2]oxazolo[5,4-b]pyridine.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-6-(5-chlorothiophen-2-yl)-4-(trifluoromethyl)-[1,2]oxazolo[5,4-b]pyridine?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-6-(5-chlorothiophen-2-yl)-4-(trifluoromethyl)-[1,2]oxazolo[5,4-b]pyridine is FC(F)(F)c1cc(-c2ccc(Cl)s2)nc2onc(-c3ccc4c(c3)OCO4)c12.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-6-(5-chlorothiophen-2-yl)-4-(trifluoromethyl)-[1,2]oxazolo[5,4-b]pyridine?
The InChIKey is AZOQQGAQAZZNIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H8ClF3N2O3S/c19-14-4-3-13(28-14)10-6-9(18(20,21)22)15-16(24-27-17(15)23-10)8-1-2-11-12(5-8)26-7-25-11/h1-6H,7H2.
What are the key properties of 3-(1,3-benzodioxol-5-yl)-6-(5-chlorothiophen-2-yl)-4-(trifluoromethyl)-[1,2]oxazolo[5,4-b]pyridine?
3-(1,3-benzodioxol-5-yl)-6-(5-chlorothiophen-2-yl)-4-(trifluoromethyl)-[1,2]oxazolo[5,4-b]pyridine has a molecular weight of 424.79 g/mol, XLogP of 6.02, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-6-(5-chlorothiophen-2-yl)-4-(trifluoromethyl)-[1,2]oxazolo[5,4-b]pyridine is sourced from PubChem (CID 29091360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).