methyl N-[6-(5-cyclopropyl-1,2-oxazole-4-carbonyl)-2-fluoro-3-methylsulfinylphenyl]-N-ethylcarbamate

C18H19FN2O5S — CID 22621064

IUPACmethyl N-[6-(5-cyclopropyl-1,2-oxazole-4-carbonyl)-2-fluoro-3-methylsulfinylphenyl]-N-ethylcarbamate
SMILESCCN(C(=O)OC)c1c(C(=O)c2cnoc2C2CC2)ccc(S(C)=O)c1F
InChIInChI=1S/C18H19FN2O5S/c1-4-21(18(23)25-2)15-11(7-8-13(14(15)19)27(3)24)16(22)12-9-20-26-17(12)10-5-6-10/h7-10H,4-6H2,1-3H3
InChIKeyQSYHHXTYUJQTAA-UHFFFAOYSA-N
MW394.42 g/mol
LogP3.25
Rot. Bonds6

About methyl N-[6-(5-cyclopropyl-1,2-oxazole-4-carbonyl)-2-fluoro-3-methylsulfinylphenyl]-N-ethylcarbamate

methyl N-[6-(5-cyclopropyl-1,2-oxazole-4-carbonyl)-2-fluoro-3-methylsulfinylphenyl]-N-ethylcarbamate (PubChem CID 22621064) has the molecular formula C18H19FN2O5S and a molecular weight of 394.42 g/mol. Its IUPAC name is methyl N-[6-(5-cyclopropyl-1,2-oxazole-4-carbonyl)-2-fluoro-3-methylsulfinylphenyl]-N-ethylcarbamate.

Molecular Properties

Compound Namemethyl N-[6-(5-cyclopropyl-1,2-oxazole-4-carbonyl)-2-fluoro-3-methylsulfinylphenyl]-N-ethylcarbamate
PubChem CID22621064
Molecular FormulaC18H19FN2O5S
Molecular Weight394.42 g/mol
Exact Mass394.10
IUPAC Namemethyl N-[6-(5-cyclopropyl-1,2-oxazole-4-carbonyl)-2-fluoro-3-methylsulfinylphenyl]-N-ethylcarbamate
SMILESCCN(C(=O)OC)c1c(C(=O)c2cnoc2C2CC2)ccc(S(C)=O)c1F
InChIInChI=1S/C18H19FN2O5S/c1-4-21(18(23)25-2)15-11(7-8-13(14(15)19)27(3)24)16(22)12-9-20-26-17(12)10-5-6-10/h7-10H,4-6H2,1-3H3
InChIKeyQSYHHXTYUJQTAA-UHFFFAOYSA-N
XLogP3.25
TPSA89.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.42
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl N-[6-(5-cyclopropyl-1,2-oxazole-4-carbonyl)-2-fluoro-3-methylsulfinylphenyl]-N-ethylcarbamate?
The IUPAC name of methyl N-[6-(5-cyclopropyl-1,2-oxazole-4-carbonyl)-2-fluoro-3-methylsulfinylphenyl]-N-ethylcarbamate (CID 22621064) is methyl N-[6-(5-cyclopropyl-1,2-oxazole-4-carbonyl)-2-fluoro-3-methylsulfinylphenyl]-N-ethylcarbamate.
What is the SMILES notation for methyl N-[6-(5-cyclopropyl-1,2-oxazole-4-carbonyl)-2-fluoro-3-methylsulfinylphenyl]-N-ethylcarbamate?
The canonical SMILES for methyl N-[6-(5-cyclopropyl-1,2-oxazole-4-carbonyl)-2-fluoro-3-methylsulfinylphenyl]-N-ethylcarbamate is CCN(C(=O)OC)c1c(C(=O)c2cnoc2C2CC2)ccc(S(C)=O)c1F.
What is the InChIKey of methyl N-[6-(5-cyclopropyl-1,2-oxazole-4-carbonyl)-2-fluoro-3-methylsulfinylphenyl]-N-ethylcarbamate?
The InChIKey is QSYHHXTYUJQTAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FN2O5S/c1-4-21(18(23)25-2)15-11(7-8-13(14(15)19)27(3)24)16(22)12-9-20-26-17(12)10-5-6-10/h7-10H,4-6H2,1-3H3.
What are the key properties of methyl N-[6-(5-cyclopropyl-1,2-oxazole-4-carbonyl)-2-fluoro-3-methylsulfinylphenyl]-N-ethylcarbamate?
methyl N-[6-(5-cyclopropyl-1,2-oxazole-4-carbonyl)-2-fluoro-3-methylsulfinylphenyl]-N-ethylcarbamate has a molecular weight of 394.42 g/mol, XLogP of 3.25, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[6-(5-cyclopropyl-1,2-oxazole-4-carbonyl)-2-fluoro-3-methylsulfinylphenyl]-N-ethylcarbamate is sourced from PubChem (CID 22621064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).