1,3-oxazol-5-ylmethyl N-[3-fluoro-4-[(1-methylsulfonylpiperidin-4-yl)methyl]phenyl]carbamate

C18H22FN3O5S — CID 171824228

IUPAC1,3-oxazol-5-ylmethyl N-[3-fluoro-4-[(1-methylsulfonylpiperidin-4-yl)methyl]phenyl]carbamate
SMILESCS(=O)(=O)N1CCC(Cc2ccc(NC(=O)OCc3cnco3)cc2F)CC1
InChIInChI=1S/C18H22FN3O5S/c1-28(24,25)22-6-4-13(5-7-22)8-14-2-3-15(9-17(14)19)21-18(23)26-11-16-10-20-12-27-16/h2-3,9-10,12-13H,4-8,11H2,1H3,(H,21,23)
InChIKeyABGYOQHPUSJWFA-UHFFFAOYSA-N
MW411.46 g/mol
LogP2.78
Rot. Bonds6

About 1,3-oxazol-5-ylmethyl N-[3-fluoro-4-[(1-methylsulfonylpiperidin-4-yl)methyl]phenyl]carbamate

1,3-oxazol-5-ylmethyl N-[3-fluoro-4-[(1-methylsulfonylpiperidin-4-yl)methyl]phenyl]carbamate (PubChem CID 171824228) has the molecular formula C18H22FN3O5S and a molecular weight of 411.46 g/mol. Its IUPAC name is 1,3-oxazol-5-ylmethyl N-[3-fluoro-4-[(1-methylsulfonylpiperidin-4-yl)methyl]phenyl]carbamate.

Molecular Properties

Compound Name1,3-oxazol-5-ylmethyl N-[3-fluoro-4-[(1-methylsulfonylpiperidin-4-yl)methyl]phenyl]carbamate
PubChem CID171824228
Molecular FormulaC18H22FN3O5S
Molecular Weight411.46 g/mol
Exact Mass411.13
IUPAC Name1,3-oxazol-5-ylmethyl N-[3-fluoro-4-[(1-methylsulfonylpiperidin-4-yl)methyl]phenyl]carbamate
SMILESCS(=O)(=O)N1CCC(Cc2ccc(NC(=O)OCc3cnco3)cc2F)CC1
InChIInChI=1S/C18H22FN3O5S/c1-28(24,25)22-6-4-13(5-7-22)8-14-2-3-15(9-17(14)19)21-18(23)26-11-16-10-20-12-27-16/h2-3,9-10,12-13H,4-8,11H2,1H3,(H,21,23)
InChIKeyABGYOQHPUSJWFA-UHFFFAOYSA-N
XLogP2.78
TPSA101.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.46
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

Oxazol-5-ylmethyl (4-(2-acetyl-2-azaspiro[3.3]heptan-6-yl)-3-fluorophenyl)carbamate
CID 171824014
Oxazol-5-ylmethyl (4-((2-(dimethylcarbamoyl)-2-azaspiro[3.3]heptan-6-yl)methyl)-3-fluorophenyl)carbamate
CID 171824017
Methyl 6-(2-fluoro-4-(((oxazol-5-ylmethoxy)carbonyl)ami-no)benzyl)-2-azaspiro[3.3]heptane-2-carboxylate
CID 171824027
Oxazol-5-ylmethyl (3-fluoro-4-((2-(methylsulfonyl)-2-azaspiro[3.3]heptan-6-yl)methyl)phenyl)carbamate
CID 171824072
oxazol-5-ylmethyl (S)-(4-(1-(4-fluorobenzamido)eth-yl)phenyl)carbamate
CID 171824082
Methyl 4-(2-fluoro-4-(((oxazol-5-ylmethoxy)carbonyl)ami-no)benzyl)piperidine-1-carboxylate
CID 171824083
Oxazol-5-ylmethyl (4-(2-(dimethylcarbamoyl)-2-azaspiro[3.3]heptan-6-yl)-3-fluorophenyl)carbamate
CID 171824120
1,3-oxazol-5-ylmethyl N-[3-fluoro-4-(6-methylsulfonyl-6-azaspiro[3.4]octan-2-yl)phenyl]carbamate
CID 171824179
1,3-oxazol-5-ylmethyl N-[3-fluoro-4-[6-(2-methylpropanoyl)-6-azaspiro[3.4]octan-2-yl]phenyl]carbamate
CID 171824196
Oxazol-5-ylmethyl (4-((2-acetyl-2-azaspiro[3.3]heptan-6-yl)methyl)-3-fluorophenyl)carbamate
CID 171824203
Oxazol-5-ylmethyl (3-fluoro-4-((6-propionyl-6-azaspiro[3.4]octan-2-yl)methyl)phenyl)carbamate
CID 171824269
Oxazol-5-ylmethyl (3-fluoro-4-((2-propionyl-2-azaspiro[3.3]heptan-6-yl)methyl)phenyl)carbamate
CID 171824281

Frequently Asked Questions

What is the IUPAC name of 1,3-oxazol-5-ylmethyl N-[3-fluoro-4-[(1-methylsulfonylpiperidin-4-yl)methyl]phenyl]carbamate?
The IUPAC name of 1,3-oxazol-5-ylmethyl N-[3-fluoro-4-[(1-methylsulfonylpiperidin-4-yl)methyl]phenyl]carbamate (CID 171824228) is 1,3-oxazol-5-ylmethyl N-[3-fluoro-4-[(1-methylsulfonylpiperidin-4-yl)methyl]phenyl]carbamate.
What is the SMILES notation for 1,3-oxazol-5-ylmethyl N-[3-fluoro-4-[(1-methylsulfonylpiperidin-4-yl)methyl]phenyl]carbamate?
The canonical SMILES for 1,3-oxazol-5-ylmethyl N-[3-fluoro-4-[(1-methylsulfonylpiperidin-4-yl)methyl]phenyl]carbamate is CS(=O)(=O)N1CCC(Cc2ccc(NC(=O)OCc3cnco3)cc2F)CC1.
What is the InChIKey of 1,3-oxazol-5-ylmethyl N-[3-fluoro-4-[(1-methylsulfonylpiperidin-4-yl)methyl]phenyl]carbamate?
The InChIKey is ABGYOQHPUSJWFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FN3O5S/c1-28(24,25)22-6-4-13(5-7-22)8-14-2-3-15(9-17(14)19)21-18(23)26-11-16-10-20-12-27-16/h2-3,9-10,12-13H,4-8,11H2,1H3,(H,21,23).
What are the key properties of 1,3-oxazol-5-ylmethyl N-[3-fluoro-4-[(1-methylsulfonylpiperidin-4-yl)methyl]phenyl]carbamate?
1,3-oxazol-5-ylmethyl N-[3-fluoro-4-[(1-methylsulfonylpiperidin-4-yl)methyl]phenyl]carbamate has a molecular weight of 411.46 g/mol, XLogP of 2.78, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-oxazol-5-ylmethyl N-[3-fluoro-4-[(1-methylsulfonylpiperidin-4-yl)methyl]phenyl]carbamate is sourced from PubChem (CID 171824228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).