1-(5-tert-butyl-1,2-oxazol-3-yl)-3-(3,3-difluoroazetidin-1-yl)sulfonyl-3-methylbutan-2-one

C15H22F2N2O4S — CID 59634201

IUPAC1-(5-tert-butyl-1,2-oxazol-3-yl)-3-(3,3-difluoroazetidin-1-yl)sulfonyl-3-methylbutan-2-one
SMILESCC(C)(C)c1cc(CC(=O)C(C)(C)S(=O)(=O)N2CC(F)(F)C2)no1
InChIInChI=1S/C15H22F2N2O4S/c1-13(2,3)12-7-10(18-23-12)6-11(20)14(4,5)24(21,22)19-8-15(16,17)9-19/h7H,6,8-9H2,1-5H3
InChIKeyDJEXEHXEDQKYIR-UHFFFAOYSA-N
MW364.41 g/mol
LogP2.14
Rot. Bonds5

About 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-(3,3-difluoroazetidin-1-yl)sulfonyl-3-methylbutan-2-one

1-(5-tert-butyl-1,2-oxazol-3-yl)-3-(3,3-difluoroazetidin-1-yl)sulfonyl-3-methylbutan-2-one (PubChem CID 59634201) has the molecular formula C15H22F2N2O4S and a molecular weight of 364.41 g/mol. Its IUPAC name is 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-(3,3-difluoroazetidin-1-yl)sulfonyl-3-methylbutan-2-one.

Molecular Properties

Compound Name1-(5-tert-butyl-1,2-oxazol-3-yl)-3-(3,3-difluoroazetidin-1-yl)sulfonyl-3-methylbutan-2-one
PubChem CID59634201
Molecular FormulaC15H22F2N2O4S
Molecular Weight364.41 g/mol
Exact Mass364.13
IUPAC Name1-(5-tert-butyl-1,2-oxazol-3-yl)-3-(3,3-difluoroazetidin-1-yl)sulfonyl-3-methylbutan-2-one
SMILESCC(C)(C)c1cc(CC(=O)C(C)(C)S(=O)(=O)N2CC(F)(F)C2)no1
InChIInChI=1S/C15H22F2N2O4S/c1-13(2,3)12-7-10(18-23-12)6-11(20)14(4,5)24(21,22)19-8-15(16,17)9-19/h7H,6,8-9H2,1-5H3
InChIKeyDJEXEHXEDQKYIR-UHFFFAOYSA-N
XLogP2.14
TPSA80.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.41
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-(3,3-difluoroazetidin-1-yl)sulfonyl-3-methylbutan-2-one?
The IUPAC name of 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-(3,3-difluoroazetidin-1-yl)sulfonyl-3-methylbutan-2-one (CID 59634201) is 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-(3,3-difluoroazetidin-1-yl)sulfonyl-3-methylbutan-2-one.
What is the SMILES notation for 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-(3,3-difluoroazetidin-1-yl)sulfonyl-3-methylbutan-2-one?
The canonical SMILES for 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-(3,3-difluoroazetidin-1-yl)sulfonyl-3-methylbutan-2-one is CC(C)(C)c1cc(CC(=O)C(C)(C)S(=O)(=O)N2CC(F)(F)C2)no1.
What is the InChIKey of 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-(3,3-difluoroazetidin-1-yl)sulfonyl-3-methylbutan-2-one?
The InChIKey is DJEXEHXEDQKYIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22F2N2O4S/c1-13(2,3)12-7-10(18-23-12)6-11(20)14(4,5)24(21,22)19-8-15(16,17)9-19/h7H,6,8-9H2,1-5H3.
What are the key properties of 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-(3,3-difluoroazetidin-1-yl)sulfonyl-3-methylbutan-2-one?
1-(5-tert-butyl-1,2-oxazol-3-yl)-3-(3,3-difluoroazetidin-1-yl)sulfonyl-3-methylbutan-2-one has a molecular weight of 364.41 g/mol, XLogP of 2.14, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-(3,3-difluoroazetidin-1-yl)sulfonyl-3-methylbutan-2-one is sourced from PubChem (CID 59634201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).