1-(5,5-dioxo-1,5,2-oxathiazepan-2-yl)-2-[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]ethanone

C16H17FN2O5S — CID 155959716

IUPAC1-(5,5-dioxo-1,5,2-oxathiazepan-2-yl)-2-[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]ethanone
SMILESCc1oc(-c2ccc(F)cc2)nc1CC(=O)N1CCS(=O)(=O)CCO1
InChIInChI=1S/C16H17FN2O5S/c1-11-14(18-16(24-11)12-2-4-13(17)5-3-12)10-15(20)19-6-8-25(21,22)9-7-23-19/h2-5H,6-10H2,1H3
InChIKeyMMGYARUPVZKFRI-UHFFFAOYSA-N
MW368.39 g/mol
LogP1.52
Rot. Bonds3

About 1-(5,5-dioxo-1,5,2-oxathiazepan-2-yl)-2-[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]ethanone

1-(5,5-dioxo-1,5,2-oxathiazepan-2-yl)-2-[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]ethanone (PubChem CID 155959716) has the molecular formula C16H17FN2O5S and a molecular weight of 368.39 g/mol. Its IUPAC name is 1-(5,5-dioxo-1,5,2-oxathiazepan-2-yl)-2-[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]ethanone.

Molecular Properties

Compound Name1-(5,5-dioxo-1,5,2-oxathiazepan-2-yl)-2-[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]ethanone
PubChem CID155959716
Molecular FormulaC16H17FN2O5S
Molecular Weight368.39 g/mol
Exact Mass368.08
IUPAC Name1-(5,5-dioxo-1,5,2-oxathiazepan-2-yl)-2-[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]ethanone
SMILESCc1oc(-c2ccc(F)cc2)nc1CC(=O)N1CCS(=O)(=O)CCO1
InChIInChI=1S/C16H17FN2O5S/c1-11-14(18-16(24-11)12-2-4-13(17)5-3-12)10-15(20)19-6-8-25(21,22)9-7-23-19/h2-5H,6-10H2,1H3
InChIKeyMMGYARUPVZKFRI-UHFFFAOYSA-N
XLogP1.52
TPSA89.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.39
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]-1-[3-(hydroxymethyl)piperidin-1-yl]ethanone
CID 110633136
2-[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]-1-[4-(3-methylphenyl)piperazin-1-yl]ethanone
CID 110371744
2-[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]-N-methoxyacetamide
CID 110611766
3-[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]propanoic acid
CID 82131267
1-(4-acetylpiperazin-1-yl)-2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethanone
CID 36708636
2-[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]-1-(7-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 110628252
1-(4-acetylpiperazin-1-yl)-2-[5-methyl-2-(4-propan-2-ylphenyl)-1,3-oxazol-4-yl]ethanone
CID 110408743
N-(2-cyanopropan-2-yl)-2-[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]acetamide
CID 110406185
tert-butyl 4-[2-[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]acetyl]piperazine-1-carboxylate
CID 110406385
2-[2-(4-ethylphenyl)-5-methyl-1,3-oxazol-4-yl]-1-(4-ethylpiperazin-1-yl)ethanone
CID 110371827
1-(4-methyl-1,4-diazepan-1-yl)-2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethanone
CID 78839371
2-[2-(1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]-1-pyrrolidin-1-ylethanone
CID 110407009

Frequently Asked Questions

What is the IUPAC name of 1-(5,5-dioxo-1,5,2-oxathiazepan-2-yl)-2-[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]ethanone?
The IUPAC name of 1-(5,5-dioxo-1,5,2-oxathiazepan-2-yl)-2-[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]ethanone (CID 155959716) is 1-(5,5-dioxo-1,5,2-oxathiazepan-2-yl)-2-[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]ethanone.
What is the SMILES notation for 1-(5,5-dioxo-1,5,2-oxathiazepan-2-yl)-2-[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]ethanone?
The canonical SMILES for 1-(5,5-dioxo-1,5,2-oxathiazepan-2-yl)-2-[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]ethanone is Cc1oc(-c2ccc(F)cc2)nc1CC(=O)N1CCS(=O)(=O)CCO1.
What is the InChIKey of 1-(5,5-dioxo-1,5,2-oxathiazepan-2-yl)-2-[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]ethanone?
The InChIKey is MMGYARUPVZKFRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17FN2O5S/c1-11-14(18-16(24-11)12-2-4-13(17)5-3-12)10-15(20)19-6-8-25(21,22)9-7-23-19/h2-5H,6-10H2,1H3.
What are the key properties of 1-(5,5-dioxo-1,5,2-oxathiazepan-2-yl)-2-[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]ethanone?
1-(5,5-dioxo-1,5,2-oxathiazepan-2-yl)-2-[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]ethanone has a molecular weight of 368.39 g/mol, XLogP of 1.52, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5,5-dioxo-1,5,2-oxathiazepan-2-yl)-2-[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]ethanone is sourced from PubChem (CID 155959716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).