3-[3-[(4-fluorophenyl)sulfonylmethyl]-1,2,4-oxadiazol-5-yl]-N-[(2-methoxyphenyl)methyl]propanamide

C20H20FN3O5S — CID 46355126

IUPAC3-[3-[(4-fluorophenyl)sulfonylmethyl]-1,2,4-oxadiazol-5-yl]-N-[(2-methoxyphenyl)methyl]propanamide
SMILESCOc1ccccc1CNC(=O)CCc1nc(CS(=O)(=O)c2ccc(F)cc2)no1
InChIInChI=1S/C20H20FN3O5S/c1-28-17-5-3-2-4-14(17)12-22-19(25)10-11-20-23-18(24-29-20)13-30(26,27)16-8-6-15(21)7-9-16/h2-9H,10-13H2,1H3,(H,22,25)
InChIKeyOTMNKYVRVTUKTL-UHFFFAOYSA-N
MW433.46 g/mol
LogP2.44
Rot. Bonds9

About 3-[3-[(4-fluorophenyl)sulfonylmethyl]-1,2,4-oxadiazol-5-yl]-N-[(2-methoxyphenyl)methyl]propanamide

3-[3-[(4-fluorophenyl)sulfonylmethyl]-1,2,4-oxadiazol-5-yl]-N-[(2-methoxyphenyl)methyl]propanamide (PubChem CID 46355126) has the molecular formula C20H20FN3O5S and a molecular weight of 433.46 g/mol. Its IUPAC name is 3-[3-[(4-fluorophenyl)sulfonylmethyl]-1,2,4-oxadiazol-5-yl]-N-[(2-methoxyphenyl)methyl]propanamide.

Molecular Properties

Compound Name3-[3-[(4-fluorophenyl)sulfonylmethyl]-1,2,4-oxadiazol-5-yl]-N-[(2-methoxyphenyl)methyl]propanamide
PubChem CID46355126
Molecular FormulaC20H20FN3O5S
Molecular Weight433.46 g/mol
Exact Mass433.11
IUPAC Name3-[3-[(4-fluorophenyl)sulfonylmethyl]-1,2,4-oxadiazol-5-yl]-N-[(2-methoxyphenyl)methyl]propanamide
SMILESCOc1ccccc1CNC(=O)CCc1nc(CS(=O)(=O)c2ccc(F)cc2)no1
InChIInChI=1S/C20H20FN3O5S/c1-28-17-5-3-2-4-14(17)12-22-19(25)10-11-20-23-18(24-29-20)13-30(26,27)16-8-6-15(21)7-9-16/h2-9H,10-13H2,1H3,(H,22,25)
InChIKeyOTMNKYVRVTUKTL-UHFFFAOYSA-N
XLogP2.44
TPSA111.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.46
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-[3-(benzenesulfonylmethyl)-1,2,4-oxadiazol-5-yl]-N-[(2-methoxyphenyl)methyl]propanamide
CID 46354981
3-[3-[(4-fluorophenyl)sulfonylmethyl]-1,2,4-oxadiazol-5-yl]-N-[(4-methoxyphenyl)methyl]propanamide
CID 46355112
3-[3-(benzenesulfonylmethyl)-1,2,4-oxadiazol-5-yl]-N-[(2,4-dimethoxyphenyl)methyl]propanamide
CID 22579451
N-[(4-chlorophenyl)methyl]-3-[3-[(4-fluorophenyl)sulfonylmethyl]-1,2,4-oxadiazol-5-yl]propanamide
CID 46355104
3-[3-[(4-fluorophenyl)sulfonylmethyl]-1,2,4-oxadiazol-5-yl]-N-[(1R)-1-phenylethyl]propanamide
CID 92893111
N-(2,6-dimethylphenyl)-3-[3-[(4-fluorophenyl)sulfonylmethyl]-1,2,4-oxadiazol-5-yl]propanamide
CID 50801332
N-butan-2-yl-3-[3-[(4-fluorophenyl)sulfonylmethyl]-1,2,4-oxadiazol-5-yl]propanamide
CID 50801287
N-[(2-methoxyphenyl)methyl]-3-(3-naphthalen-1-yl-1,2,4-oxadiazol-5-yl)propanamide
CID 100761955
N-[(2-fluorophenyl)methyl]-3-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 110330856
N-(4-acetylphenyl)-3-[3-[(4-fluorophenyl)sulfonylmethyl]-1,2,4-oxadiazol-5-yl]propanamide
CID 46355099
N-(4-ethylphenyl)-3-[3-[(4-fluorophenyl)sulfonylmethyl]-1,2,4-oxadiazol-5-yl]propanamide
CID 50801231
3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-[(2-methoxyphenyl)methyl]propanamide
CID 9270323

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(4-fluorophenyl)sulfonylmethyl]-1,2,4-oxadiazol-5-yl]-N-[(2-methoxyphenyl)methyl]propanamide?
The IUPAC name of 3-[3-[(4-fluorophenyl)sulfonylmethyl]-1,2,4-oxadiazol-5-yl]-N-[(2-methoxyphenyl)methyl]propanamide (CID 46355126) is 3-[3-[(4-fluorophenyl)sulfonylmethyl]-1,2,4-oxadiazol-5-yl]-N-[(2-methoxyphenyl)methyl]propanamide.
What is the SMILES notation for 3-[3-[(4-fluorophenyl)sulfonylmethyl]-1,2,4-oxadiazol-5-yl]-N-[(2-methoxyphenyl)methyl]propanamide?
The canonical SMILES for 3-[3-[(4-fluorophenyl)sulfonylmethyl]-1,2,4-oxadiazol-5-yl]-N-[(2-methoxyphenyl)methyl]propanamide is COc1ccccc1CNC(=O)CCc1nc(CS(=O)(=O)c2ccc(F)cc2)no1.
What is the InChIKey of 3-[3-[(4-fluorophenyl)sulfonylmethyl]-1,2,4-oxadiazol-5-yl]-N-[(2-methoxyphenyl)methyl]propanamide?
The InChIKey is OTMNKYVRVTUKTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN3O5S/c1-28-17-5-3-2-4-14(17)12-22-19(25)10-11-20-23-18(24-29-20)13-30(26,27)16-8-6-15(21)7-9-16/h2-9H,10-13H2,1H3,(H,22,25).
What are the key properties of 3-[3-[(4-fluorophenyl)sulfonylmethyl]-1,2,4-oxadiazol-5-yl]-N-[(2-methoxyphenyl)methyl]propanamide?
3-[3-[(4-fluorophenyl)sulfonylmethyl]-1,2,4-oxadiazol-5-yl]-N-[(2-methoxyphenyl)methyl]propanamide has a molecular weight of 433.46 g/mol, XLogP of 2.44, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(4-fluorophenyl)sulfonylmethyl]-1,2,4-oxadiazol-5-yl]-N-[(2-methoxyphenyl)methyl]propanamide is sourced from PubChem (CID 46355126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).