4-[2-fluoro-4-[5-(1,2-oxazol-3-yloxymethyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]-1,4-thiazinane 1,1-dioxide

C17H18FN3O5S — CID 22022965

IUPAC4-[2-fluoro-4-[5-(1,2-oxazol-3-yloxymethyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]-1,4-thiazinane 1,1-dioxide
SMILESO=S1(=O)CCN(c2ccc(C3=NOC(COc4ccon4)C3)cc2F)CC1
InChIInChI=1S/C17H18FN3O5S/c18-14-9-12(1-2-16(14)21-4-7-27(22,23)8-5-21)15-10-13(26-19-15)11-24-17-3-6-25-20-17/h1-3,6,9,13H,4-5,7-8,10-11H2
InChIKeyYTDMJDVEYJNLCE-UHFFFAOYSA-N
MW395.41 g/mol
LogP1.62
Rot. Bonds5

About 4-[2-fluoro-4-[5-(1,2-oxazol-3-yloxymethyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]-1,4-thiazinane 1,1-dioxide

4-[2-fluoro-4-[5-(1,2-oxazol-3-yloxymethyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]-1,4-thiazinane 1,1-dioxide (PubChem CID 22022965) has the molecular formula C17H18FN3O5S and a molecular weight of 395.41 g/mol. Its IUPAC name is 4-[2-fluoro-4-[5-(1,2-oxazol-3-yloxymethyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]-1,4-thiazinane 1,1-dioxide.

Molecular Properties

Compound Name4-[2-fluoro-4-[5-(1,2-oxazol-3-yloxymethyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]-1,4-thiazinane 1,1-dioxide
PubChem CID22022965
Molecular FormulaC17H18FN3O5S
Molecular Weight395.41 g/mol
Exact Mass395.10
IUPAC Name4-[2-fluoro-4-[5-(1,2-oxazol-3-yloxymethyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]-1,4-thiazinane 1,1-dioxide
SMILESO=S1(=O)CCN(c2ccc(C3=NOC(COc4ccon4)C3)cc2F)CC1
InChIInChI=1S/C17H18FN3O5S/c18-14-9-12(1-2-16(14)21-4-7-27(22,23)8-5-21)15-10-13(26-19-15)11-24-17-3-6-25-20-17/h1-3,6,9,13H,4-5,7-8,10-11H2
InChIKeyYTDMJDVEYJNLCE-UHFFFAOYSA-N
XLogP1.62
TPSA94.23 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.41
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[2-fluoro-4-[5-(1,2-oxazol-3-yloxymethyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]-1,4-thiazinane 1,1-dioxide?
The IUPAC name of 4-[2-fluoro-4-[5-(1,2-oxazol-3-yloxymethyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]-1,4-thiazinane 1,1-dioxide (CID 22022965) is 4-[2-fluoro-4-[5-(1,2-oxazol-3-yloxymethyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]-1,4-thiazinane 1,1-dioxide.
What is the SMILES notation for 4-[2-fluoro-4-[5-(1,2-oxazol-3-yloxymethyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]-1,4-thiazinane 1,1-dioxide?
The canonical SMILES for 4-[2-fluoro-4-[5-(1,2-oxazol-3-yloxymethyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]-1,4-thiazinane 1,1-dioxide is O=S1(=O)CCN(c2ccc(C3=NOC(COc4ccon4)C3)cc2F)CC1.
What is the InChIKey of 4-[2-fluoro-4-[5-(1,2-oxazol-3-yloxymethyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]-1,4-thiazinane 1,1-dioxide?
The InChIKey is YTDMJDVEYJNLCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FN3O5S/c18-14-9-12(1-2-16(14)21-4-7-27(22,23)8-5-21)15-10-13(26-19-15)11-24-17-3-6-25-20-17/h1-3,6,9,13H,4-5,7-8,10-11H2.
What are the key properties of 4-[2-fluoro-4-[5-(1,2-oxazol-3-yloxymethyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]-1,4-thiazinane 1,1-dioxide?
4-[2-fluoro-4-[5-(1,2-oxazol-3-yloxymethyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]-1,4-thiazinane 1,1-dioxide has a molecular weight of 395.41 g/mol, XLogP of 1.62, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-fluoro-4-[5-(1,2-oxazol-3-yloxymethyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]-1,4-thiazinane 1,1-dioxide is sourced from PubChem (CID 22022965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).