3-[3-[4-[2-fluoro-4-(2-hydroxypropyl)phenyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-2-methylsulfonylpropanamide

C22H25FN2O5S — CID 144951979

IUPAC3-[3-[4-[2-fluoro-4-(2-hydroxypropyl)phenyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-2-methylsulfonylpropanamide
SMILESCC(O)Cc1ccc(-c2ccc(C3=NOC(CC(C(N)=O)S(C)(=O)=O)C3)cc2)c(F)c1
InChIInChI=1S/C22H25FN2O5S/c1-13(26)9-14-3-8-18(19(23)10-14)15-4-6-16(7-5-15)20-11-17(30-25-20)12-21(22(24)27)31(2,28)29/h3-8,10,13,17,21,26H,9,11-12H2,1-2H3,(H2,24,27)
InChIKeyPHWUUAUMGSQGAL-UHFFFAOYSA-N
MW448.52 g/mol
LogP2.20
Rot. Bonds8

About 3-[3-[4-[2-fluoro-4-(2-hydroxypropyl)phenyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-2-methylsulfonylpropanamide

3-[3-[4-[2-fluoro-4-(2-hydroxypropyl)phenyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-2-methylsulfonylpropanamide (PubChem CID 144951979) has the molecular formula C22H25FN2O5S and a molecular weight of 448.52 g/mol. Its IUPAC name is 3-[3-[4-[2-fluoro-4-(2-hydroxypropyl)phenyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-2-methylsulfonylpropanamide.

Molecular Properties

Compound Name3-[3-[4-[2-fluoro-4-(2-hydroxypropyl)phenyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-2-methylsulfonylpropanamide
PubChem CID144951979
Molecular FormulaC22H25FN2O5S
Molecular Weight448.52 g/mol
Exact Mass448.15
IUPAC Name3-[3-[4-[2-fluoro-4-(2-hydroxypropyl)phenyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-2-methylsulfonylpropanamide
SMILESCC(O)Cc1ccc(-c2ccc(C3=NOC(CC(C(N)=O)S(C)(=O)=O)C3)cc2)c(F)c1
InChIInChI=1S/C22H25FN2O5S/c1-13(26)9-14-3-8-18(19(23)10-14)15-4-6-16(7-5-15)20-11-17(30-25-20)12-21(22(24)27)31(2,28)29/h3-8,10,13,17,21,26H,9,11-12H2,1-2H3,(H2,24,27)
InChIKeyPHWUUAUMGSQGAL-UHFFFAOYSA-N
XLogP2.20
TPSA119.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.52
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-[3-[4-[2-methyl-4-(2-nitrosopropyl)phenyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-2-methylsulfonylpropanamide
CID 134591580
N-hydroxy-3-[(5R)-3-[4-[4-(hydroxymethyl)-2-methylphenyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-2-methylsulfonylpropanamide
CID 130279492
(2R)-1-(hydroxyamino)-3-[(5R)-3-[4-[4-[(2R)-2-hydroxypropyl]-2-methylphenyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-2-methyl-2-methylsulfonylpropan-1-ol
CID 129082316
(2R)-3-[(5R)-3-[3,5-difluoro-4-[4-[(2R)-2-hydroxypropyl]phenyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-N-hydroxy-2-methyl-2-methylsulfonylpropanamide
CID 118469246
2-[4-[2-fluoro-4-[5-(2-methylsulfinylpropyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]phenyl]acetonitrile
CID 144951918
(2R)-4-[(5S)-3-[4-[4-(cyanomethyl)phenyl]-3-fluorophenyl]-4,5-dihydro-1,2-oxazol-5-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide
CID 129274703
3-[3-[4-[4-(cyanomethyl)phenyl]-3-fluorophenyl]-4,5-dihydro-1,2-oxazol-5-yl]-N-hydroxy-2-methyl-2-methylsulfonylpropanamide
CID 123295195
N-hydroxy-2-methylsulfonyl-3-[3-[4-(1,2-thiazol-4-yl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]propanamide
CID 123706740
N-[[3-[4-[4-[5-(acetamidomethyl)-4,5-dihydro-1,2-oxazol-3-yl]-2-fluorophenyl]-3-fluorophenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide
CID 59749473
3-[3-[2-fluoro-4-(3-fluoro-4-pyridinyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-2-methyl-2-methylsulfonylpropanamide
CID 123841127
[(5R)-3-[4-[4-(1,3-dimethylazetidin-3-yl)sulfonylphenyl]-3-fluorophenyl]-4,5-dihydro-1,2-oxazol-5-yl]methanol
CID 155466595
3-[3-[4-(3,5-difluoro-4-pyridinyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-2-methyl-2-methylsulfonylpropanamide
CID 123670571

Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-[2-fluoro-4-(2-hydroxypropyl)phenyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-2-methylsulfonylpropanamide?
The IUPAC name of 3-[3-[4-[2-fluoro-4-(2-hydroxypropyl)phenyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-2-methylsulfonylpropanamide (CID 144951979) is 3-[3-[4-[2-fluoro-4-(2-hydroxypropyl)phenyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-2-methylsulfonylpropanamide.
What is the SMILES notation for 3-[3-[4-[2-fluoro-4-(2-hydroxypropyl)phenyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-2-methylsulfonylpropanamide?
The canonical SMILES for 3-[3-[4-[2-fluoro-4-(2-hydroxypropyl)phenyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-2-methylsulfonylpropanamide is CC(O)Cc1ccc(-c2ccc(C3=NOC(CC(C(N)=O)S(C)(=O)=O)C3)cc2)c(F)c1.
What is the InChIKey of 3-[3-[4-[2-fluoro-4-(2-hydroxypropyl)phenyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-2-methylsulfonylpropanamide?
The InChIKey is PHWUUAUMGSQGAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN2O5S/c1-13(26)9-14-3-8-18(19(23)10-14)15-4-6-16(7-5-15)20-11-17(30-25-20)12-21(22(24)27)31(2,28)29/h3-8,10,13,17,21,26H,9,11-12H2,1-2H3,(H2,24,27).
What are the key properties of 3-[3-[4-[2-fluoro-4-(2-hydroxypropyl)phenyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-2-methylsulfonylpropanamide?
3-[3-[4-[2-fluoro-4-(2-hydroxypropyl)phenyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-2-methylsulfonylpropanamide has a molecular weight of 448.52 g/mol, XLogP of 2.20, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4-[2-fluoro-4-(2-hydroxypropyl)phenyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-2-methylsulfonylpropanamide is sourced from PubChem (CID 144951979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).