4-[4-[2-(3,3-difluoroazetidin-1-yl)-1,3-thiazol-5-yl]phenyl]-1,4-thiazinane 1-oxide

C16H17F2N3OS2 — CID 166839651

IUPAC4-[4-[2-(3,3-difluoroazetidin-1-yl)-1,3-thiazol-5-yl]phenyl]-1,4-thiazinane 1-oxide
SMILESO=S1CCN(c2ccc(-c3cnc(N4CC(F)(F)C4)s3)cc2)CC1
InChIInChI=1S/C16H17F2N3OS2/c17-16(18)10-21(11-16)15-19-9-14(23-15)12-1-3-13(4-2-12)20-5-7-24(22)8-6-20/h1-4,9H,5-8,10-11H2
InChIKeyOKLBIQLKWYOGTF-UHFFFAOYSA-N
MW369.46 g/mol
LogP2.83
Rot. Bonds3

About 4-[4-[2-(3,3-difluoroazetidin-1-yl)-1,3-thiazol-5-yl]phenyl]-1,4-thiazinane 1-oxide

4-[4-[2-(3,3-difluoroazetidin-1-yl)-1,3-thiazol-5-yl]phenyl]-1,4-thiazinane 1-oxide (PubChem CID 166839651) has the molecular formula C16H17F2N3OS2 and a molecular weight of 369.46 g/mol. Its IUPAC name is 4-[4-[2-(3,3-difluoroazetidin-1-yl)-1,3-thiazol-5-yl]phenyl]-1,4-thiazinane 1-oxide.

Molecular Properties

Compound Name4-[4-[2-(3,3-difluoroazetidin-1-yl)-1,3-thiazol-5-yl]phenyl]-1,4-thiazinane 1-oxide
PubChem CID166839651
Molecular FormulaC16H17F2N3OS2
Molecular Weight369.46 g/mol
Exact Mass369.08
IUPAC Name4-[4-[2-(3,3-difluoroazetidin-1-yl)-1,3-thiazol-5-yl]phenyl]-1,4-thiazinane 1-oxide
SMILESO=S1CCN(c2ccc(-c3cnc(N4CC(F)(F)C4)s3)cc2)CC1
InChIInChI=1S/C16H17F2N3OS2/c17-16(18)10-21(11-16)15-19-9-14(23-15)12-1-3-13(4-2-12)20-5-7-24(22)8-6-20/h1-4,9H,5-8,10-11H2
InChIKeyOKLBIQLKWYOGTF-UHFFFAOYSA-N
XLogP2.83
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.46
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-(3,3-difluoroazetidin-1-yl)-1,3-thiazol-5-yl]phenyl]-1,4-thiazinane 1-oxide?
The IUPAC name of 4-[4-[2-(3,3-difluoroazetidin-1-yl)-1,3-thiazol-5-yl]phenyl]-1,4-thiazinane 1-oxide (CID 166839651) is 4-[4-[2-(3,3-difluoroazetidin-1-yl)-1,3-thiazol-5-yl]phenyl]-1,4-thiazinane 1-oxide.
What is the SMILES notation for 4-[4-[2-(3,3-difluoroazetidin-1-yl)-1,3-thiazol-5-yl]phenyl]-1,4-thiazinane 1-oxide?
The canonical SMILES for 4-[4-[2-(3,3-difluoroazetidin-1-yl)-1,3-thiazol-5-yl]phenyl]-1,4-thiazinane 1-oxide is O=S1CCN(c2ccc(-c3cnc(N4CC(F)(F)C4)s3)cc2)CC1.
What is the InChIKey of 4-[4-[2-(3,3-difluoroazetidin-1-yl)-1,3-thiazol-5-yl]phenyl]-1,4-thiazinane 1-oxide?
The InChIKey is OKLBIQLKWYOGTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F2N3OS2/c17-16(18)10-21(11-16)15-19-9-14(23-15)12-1-3-13(4-2-12)20-5-7-24(22)8-6-20/h1-4,9H,5-8,10-11H2.
What are the key properties of 4-[4-[2-(3,3-difluoroazetidin-1-yl)-1,3-thiazol-5-yl]phenyl]-1,4-thiazinane 1-oxide?
4-[4-[2-(3,3-difluoroazetidin-1-yl)-1,3-thiazol-5-yl]phenyl]-1,4-thiazinane 1-oxide has a molecular weight of 369.46 g/mol, XLogP of 2.83, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-(3,3-difluoroazetidin-1-yl)-1,3-thiazol-5-yl]phenyl]-1,4-thiazinane 1-oxide is sourced from PubChem (CID 166839651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).