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

C17H18FN3O4S — CID 22022962

IUPAC4-[2-fluoro-4-[5-(1,2-oxazol-3-yloxymethyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]-1,4-thiazinane 1-oxide
SMILESO=S1CCN(c2ccc(C3=NOC(COc4ccon4)C3)cc2F)CC1
InChIInChI=1S/C17H18FN3O4S/c18-14-9-12(1-2-16(14)21-4-7-26(22)8-5-21)15-10-13(25-19-15)11-23-17-3-6-24-20-17/h1-3,6,9,13H,4-5,7-8,10-11H2
InChIKeyDBDZJGBWLFRYLG-UHFFFAOYSA-N
MW379.41 g/mol
LogP1.95
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-oxide

4-[2-fluoro-4-[5-(1,2-oxazol-3-yloxymethyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]-1,4-thiazinane 1-oxide (PubChem CID 22022962) has the molecular formula C17H18FN3O4S and a molecular weight of 379.41 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-oxide.

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-oxide
PubChem CID22022962
Molecular FormulaC17H18FN3O4S
Molecular Weight379.41 g/mol
Exact Mass379.10
IUPAC Name4-[2-fluoro-4-[5-(1,2-oxazol-3-yloxymethyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]-1,4-thiazinane 1-oxide
SMILESO=S1CCN(c2ccc(C3=NOC(COc4ccon4)C3)cc2F)CC1
InChIInChI=1S/C17H18FN3O4S/c18-14-9-12(1-2-16(14)21-4-7-26(22)8-5-21)15-10-13(25-19-15)11-23-17-3-6-24-20-17/h1-3,6,9,13H,4-5,7-8,10-11H2
InChIKeyDBDZJGBWLFRYLG-UHFFFAOYSA-N
XLogP1.95
TPSA77.16 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.41
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(5R)-3-[4-(3,6-dihydro-2H-pyran-4-yl)-3-fluoro-phenyl]-5-(isoxazol-3-yloxymethyl)oxazolidin-2-one
CID 497377
(5R)-3-[3,5-difluoro-4-[1-[(2R)-2-hydroxy-3-(2-hydroxyethylsulfonyl)propanoyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]-5-(1,2-oxazol-3-yloxymethyl)-1,3-oxazolidin-2-one
CID 44355004
(5R)-3-[3,5-difluoro-4-[1-[2-hydroxy-2-(2-hydroxyethylsulfonyl)acetyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]-5-(isoxazol-3-yloxymethyl)oxazolidin-2-one
CID 497397
(5RS)-3-(3-Fluoro-4-morpholin-4-ylphenyl)-5-isoxazol-3-yloxymethyl-4,5-dihydroisoxazole
CID 17948115
(5RS)-3-(3-Fluoro-4-(4-(2-acetoxyacetyl)piperazin-1-yl)phenyl)-5-isoxazol-3-yloxymethyl-4,5-dihydroisoxazole
CID 22022958
3-[1-[3-(3-Fluoro-4-thiomorpholin-4-ylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]ethoxy]-1,2-oxazole
CID 22022961
Methyl 4-[2-fluoro-4-[5-(1,2-oxazol-3-yloxymethyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]piperazine-1-carboxylate
CID 22022963
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
3-[[3-[3-Fluoro-4-(4-methylsulfonylpiperazin-1-yl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methoxy]-1,2-oxazole
CID 22022976
(5RS)-3-(3-Fluoro-4-piperazin-1-ylphenyl)-5-isoxazol-3-yloxymethyl-4,5-dihydroisoxazole
CID 22022977
(5RS)-3-(3-Fluoro-4-thiomorpholin-4-ylphenyl)-5-isoxazol-3-yloxymethyl-4,5-dihydroisoxazole
CID 22022987
1-[4-[2-Fluoro-4-[5-(1,2-oxazol-3-yloxymethyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]piperazin-1-yl]ethanone
CID 22022988

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-oxide?
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-oxide (CID 22022962) is 4-[2-fluoro-4-[5-(1,2-oxazol-3-yloxymethyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]-1,4-thiazinane 1-oxide.
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-oxide?
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-oxide is O=S1CCN(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-oxide?
The InChIKey is DBDZJGBWLFRYLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FN3O4S/c18-14-9-12(1-2-16(14)21-4-7-26(22)8-5-21)15-10-13(25-19-15)11-23-17-3-6-24-20-17/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-oxide?
4-[2-fluoro-4-[5-(1,2-oxazol-3-yloxymethyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]-1,4-thiazinane 1-oxide has a molecular weight of 379.41 g/mol, XLogP of 1.95, 5 rotatable bonds, 0 hydrogen bond donors, and 7 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-oxide is sourced from PubChem (CID 22022962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).