N-hydroxy-3-[(5R)-3-[4-[4-(hydroxymethyl)-2-methylphenyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-2-methylsulfonylpropanamide

C21H24N2O6S — CID 130279492

IUPACN-hydroxy-3-[(5R)-3-[4-[4-(hydroxymethyl)-2-methylphenyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-2-methylsulfonylpropanamide
SMILESCc1cc(CO)ccc1-c1ccc(C2=NO[C@@H](CC(C(=O)NO)S(C)(=O)=O)C2)cc1
InChIInChI=1S/C21H24N2O6S/c1-13-9-14(12-24)3-8-18(13)15-4-6-16(7-5-15)19-10-17(29-23-19)11-20(21(25)22-26)30(2,27)28/h3-9,17,20,24,26H,10-12H2,1-2H3,(H,22,25)/t17-,20?/m1/s1
InChIKeyVDWWYOUPMPIYFO-DIAVIDTQSA-N
MW432.50 g/mol
LogP1.96
Rot. Bonds7

About N-hydroxy-3-[(5R)-3-[4-[4-(hydroxymethyl)-2-methylphenyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-2-methylsulfonylpropanamide

N-hydroxy-3-[(5R)-3-[4-[4-(hydroxymethyl)-2-methylphenyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-2-methylsulfonylpropanamide (PubChem CID 130279492) has the molecular formula C21H24N2O6S and a molecular weight of 432.50 g/mol. Its IUPAC name is N-hydroxy-3-[(5R)-3-[4-[4-(hydroxymethyl)-2-methylphenyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-2-methylsulfonylpropanamide.

Molecular Properties

Compound NameN-hydroxy-3-[(5R)-3-[4-[4-(hydroxymethyl)-2-methylphenyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-2-methylsulfonylpropanamide
PubChem CID130279492
Molecular FormulaC21H24N2O6S
Molecular Weight432.50 g/mol
Exact Mass432.14
IUPAC NameN-hydroxy-3-[(5R)-3-[4-[4-(hydroxymethyl)-2-methylphenyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-2-methylsulfonylpropanamide
SMILESCc1cc(CO)ccc1-c1ccc(C2=NO[C@@H](CC(C(=O)NO)S(C)(=O)=O)C2)cc1
InChIInChI=1S/C21H24N2O6S/c1-13-9-14(12-24)3-8-18(13)15-4-6-16(7-5-15)19-10-17(29-23-19)11-20(21(25)22-26)30(2,27)28/h3-9,17,20,24,26H,10-12H2,1-2H3,(H,22,25)/t17-,20?/m1/s1
InChIKeyVDWWYOUPMPIYFO-DIAVIDTQSA-N
XLogP1.96
TPSA125.29 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.50
LogP ≤ 51.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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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
3-[3-[4-[2-fluoro-4-(2-hydroxypropyl)phenyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-2-methylsulfonylpropanamide
CID 144951979
(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
N-hydroxy-3-[(5R)-3-[4-[3-(hydroxymethyl)phenyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-2-methyl-2-methylsulfonylpropanamide
CID 126545620
(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
(2R)-N-hydroxy-3-[(5R)-3-[4-[4-[(2R)-3-hydroxy-2-methoxypropyl]phenyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-2-methyl-2-methylsulfonylpropanamide
CID 118469238
N-hydroxy-3-[3-[4-[4-(3-hydroxy-2-methoxypropyl)phenyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-2-methyl-2-methylsulfonylpropanamide
CID 118469241
3-[3-[4-(3-fluoro-4-pyridinyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-N-hydroxy-2-methyl-2-methylsulfonylpropanamide
CID 118469179
N-hydroxy-2-methyl-2-methylsulfonyl-3-[3-(4-phenylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]propanamide
CID 118469100
(2R)-N-hydroxy-3-[(5R)-3-[4-[4-[(1R)-1-hydroxyethyl]phenyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-2-methyl-2-methylsulfonylpropanamide
CID 118478506
(2R)-N-hydroxy-2-methyl-2-methylsulfonyl-3-[(5R)-3-[4-(1,2-thiazol-4-yl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]propanamide
CID 118468990

Frequently Asked Questions

What is the IUPAC name of N-hydroxy-3-[(5R)-3-[4-[4-(hydroxymethyl)-2-methylphenyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-2-methylsulfonylpropanamide?
The IUPAC name of N-hydroxy-3-[(5R)-3-[4-[4-(hydroxymethyl)-2-methylphenyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-2-methylsulfonylpropanamide (CID 130279492) is N-hydroxy-3-[(5R)-3-[4-[4-(hydroxymethyl)-2-methylphenyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-2-methylsulfonylpropanamide.
What is the SMILES notation for N-hydroxy-3-[(5R)-3-[4-[4-(hydroxymethyl)-2-methylphenyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-2-methylsulfonylpropanamide?
The canonical SMILES for N-hydroxy-3-[(5R)-3-[4-[4-(hydroxymethyl)-2-methylphenyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-2-methylsulfonylpropanamide is Cc1cc(CO)ccc1-c1ccc(C2=NO[C@@H](CC(C(=O)NO)S(C)(=O)=O)C2)cc1.
What is the InChIKey of N-hydroxy-3-[(5R)-3-[4-[4-(hydroxymethyl)-2-methylphenyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-2-methylsulfonylpropanamide?
The InChIKey is VDWWYOUPMPIYFO-DIAVIDTQSA-N. The full InChI is InChI=1S/C21H24N2O6S/c1-13-9-14(12-24)3-8-18(13)15-4-6-16(7-5-15)19-10-17(29-23-19)11-20(21(25)22-26)30(2,27)28/h3-9,17,20,24,26H,10-12H2,1-2H3,(H,22,25)/t17-,20?/m1/s1.
What are the key properties of N-hydroxy-3-[(5R)-3-[4-[4-(hydroxymethyl)-2-methylphenyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-2-methylsulfonylpropanamide?
N-hydroxy-3-[(5R)-3-[4-[4-(hydroxymethyl)-2-methylphenyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-2-methylsulfonylpropanamide has a molecular weight of 432.50 g/mol, XLogP of 1.96, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-hydroxy-3-[(5R)-3-[4-[4-(hydroxymethyl)-2-methylphenyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-2-methylsulfonylpropanamide is sourced from PubChem (CID 130279492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).