5-tert-butyl-2-(pyridin-2-ylmethylsulfanyl)-1,3-oxazole

C13H16N2OS — CID 75381271

IUPAC5-tert-butyl-2-(pyridin-2-ylmethylsulfanyl)-1,3-oxazole
SMILESCC(C)(C)c1cnc(SCc2ccccn2)o1
InChIInChI=1S/C13H16N2OS/c1-13(2,3)11-8-15-12(16-11)17-9-10-6-4-5-7-14-10/h4-8H,9H2,1-3H3
InChIKeyYCGLOEKCMQUWTJ-UHFFFAOYSA-N
MW248.35 g/mol
LogP3.66
Rot. Bonds3

About 5-tert-butyl-2-(pyridin-2-ylmethylsulfanyl)-1,3-oxazole

5-tert-butyl-2-(pyridin-2-ylmethylsulfanyl)-1,3-oxazole (PubChem CID 75381271) has the molecular formula C13H16N2OS and a molecular weight of 248.35 g/mol. Its IUPAC name is 5-tert-butyl-2-(pyridin-2-ylmethylsulfanyl)-1,3-oxazole.

Molecular Properties

Compound Name5-tert-butyl-2-(pyridin-2-ylmethylsulfanyl)-1,3-oxazole
PubChem CID75381271
Molecular FormulaC13H16N2OS
Molecular Weight248.35 g/mol
Exact Mass248.10
IUPAC Name5-tert-butyl-2-(pyridin-2-ylmethylsulfanyl)-1,3-oxazole
SMILESCC(C)(C)c1cnc(SCc2ccccn2)o1
InChIInChI=1S/C13H16N2OS/c1-13(2,3)11-8-15-12(16-11)17-9-10-6-4-5-7-14-10/h4-8H,9H2,1-3H3
InChIKeyYCGLOEKCMQUWTJ-UHFFFAOYSA-N
XLogP3.66
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.35
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-2-(pyridin-2-ylmethylsulfanyl)-1,3-oxazole?
The IUPAC name of 5-tert-butyl-2-(pyridin-2-ylmethylsulfanyl)-1,3-oxazole (CID 75381271) is 5-tert-butyl-2-(pyridin-2-ylmethylsulfanyl)-1,3-oxazole.
What is the SMILES notation for 5-tert-butyl-2-(pyridin-2-ylmethylsulfanyl)-1,3-oxazole?
The canonical SMILES for 5-tert-butyl-2-(pyridin-2-ylmethylsulfanyl)-1,3-oxazole is CC(C)(C)c1cnc(SCc2ccccn2)o1.
What is the InChIKey of 5-tert-butyl-2-(pyridin-2-ylmethylsulfanyl)-1,3-oxazole?
The InChIKey is YCGLOEKCMQUWTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2OS/c1-13(2,3)11-8-15-12(16-11)17-9-10-6-4-5-7-14-10/h4-8H,9H2,1-3H3.
What are the key properties of 5-tert-butyl-2-(pyridin-2-ylmethylsulfanyl)-1,3-oxazole?
5-tert-butyl-2-(pyridin-2-ylmethylsulfanyl)-1,3-oxazole has a molecular weight of 248.35 g/mol, XLogP of 3.66, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-2-(pyridin-2-ylmethylsulfanyl)-1,3-oxazole is sourced from PubChem (CID 75381271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).