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

C21H24N2O6S — CID 126545620

IUPACN-hydroxy-3-[(5R)-3-[4-[3-(hydroxymethyl)phenyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-2-methyl-2-methylsulfonylpropanamide
SMILESCC(C[C@H]1CC(c2ccc(-c3cccc(CO)c3)cc2)=NO1)(C(=O)NO)S(C)(=O)=O
InChIInChI=1S/C21H24N2O6S/c1-21(20(25)22-26,30(2,27)28)12-18-11-19(23-29-18)16-8-6-15(7-9-16)17-5-3-4-14(10-17)13-24/h3-10,18,24,26H,11-13H2,1-2H3,(H,22,25)/t18-,21?/m1/s1
InChIKeySLTXQVCZOZNMRO-ITUIMRKVSA-N
MW432.50 g/mol
LogP2.04
Rot. Bonds7

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

N-hydroxy-3-[(5R)-3-[4-[3-(hydroxymethyl)phenyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-2-methyl-2-methylsulfonylpropanamide (PubChem CID 126545620) has the molecular formula C21H24N2O6S and a molecular weight of 432.50 g/mol. Its IUPAC name is N-hydroxy-3-[(5R)-3-[4-[3-(hydroxymethyl)phenyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-2-methyl-2-methylsulfonylpropanamide.

Molecular Properties

Compound NameN-hydroxy-3-[(5R)-3-[4-[3-(hydroxymethyl)phenyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-2-methyl-2-methylsulfonylpropanamide
PubChem CID126545620
Molecular FormulaC21H24N2O6S
Molecular Weight432.50 g/mol
Exact Mass432.14
IUPAC NameN-hydroxy-3-[(5R)-3-[4-[3-(hydroxymethyl)phenyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-2-methyl-2-methylsulfonylpropanamide
SMILESCC(C[C@H]1CC(c2ccc(-c3cccc(CO)c3)cc2)=NO1)(C(=O)NO)S(C)(=O)=O
InChIInChI=1S/C21H24N2O6S/c1-21(20(25)22-26,30(2,27)28)12-18-11-19(23-29-18)16-8-6-15(7-9-16)17-5-3-4-14(10-17)13-24/h3-10,18,24,26H,11-13H2,1-2H3,(H,22,25)/t18-,21?/m1/s1
InChIKeySLTXQVCZOZNMRO-ITUIMRKVSA-N
XLogP2.04
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 ≤ 52.04
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

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
3-[3-[4-(2-ethyl-4-pyridinyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-N-hydroxy-2-methyl-2-methylsulfonylpropanamide
CID 118469234
3-[3-(4-cyclopropylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-N-hydroxy-2-methyl-2-methylsulfonylpropanamide
CID 118469275
N-hydroxy-2-methyl-2-methylsulfonyl-3-[(5R)-3-[4-[2-(trifluoromethyl)-4-pyridinyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]propanamide
CID 140770189
(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
(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
3-[3-[4-(3-fluoro-4-pyridinyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-N-hydroxy-2-methyl-2-methylsulfonylpropanamide
CID 118469179
3-[(5R)-3-[4-(2-cyclopropylethynyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-N-hydroxy-2-methyl-2-methylsulfonylpropanamide
CID 134591139
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-(2-hydroxy-1-methyl-2H-pyridin-5-yl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-2-methyl-2-methylsulfonylpropanamide
CID 129082280

Frequently Asked Questions

What is the IUPAC name of N-hydroxy-3-[(5R)-3-[4-[3-(hydroxymethyl)phenyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-2-methyl-2-methylsulfonylpropanamide?
The IUPAC name of N-hydroxy-3-[(5R)-3-[4-[3-(hydroxymethyl)phenyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-2-methyl-2-methylsulfonylpropanamide (CID 126545620) is N-hydroxy-3-[(5R)-3-[4-[3-(hydroxymethyl)phenyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-2-methyl-2-methylsulfonylpropanamide.
What is the SMILES notation for N-hydroxy-3-[(5R)-3-[4-[3-(hydroxymethyl)phenyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-2-methyl-2-methylsulfonylpropanamide?
The canonical SMILES for N-hydroxy-3-[(5R)-3-[4-[3-(hydroxymethyl)phenyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-2-methyl-2-methylsulfonylpropanamide is CC(C[C@H]1CC(c2ccc(-c3cccc(CO)c3)cc2)=NO1)(C(=O)NO)S(C)(=O)=O.
What is the InChIKey of N-hydroxy-3-[(5R)-3-[4-[3-(hydroxymethyl)phenyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-2-methyl-2-methylsulfonylpropanamide?
The InChIKey is SLTXQVCZOZNMRO-ITUIMRKVSA-N. The full InChI is InChI=1S/C21H24N2O6S/c1-21(20(25)22-26,30(2,27)28)12-18-11-19(23-29-18)16-8-6-15(7-9-16)17-5-3-4-14(10-17)13-24/h3-10,18,24,26H,11-13H2,1-2H3,(H,22,25)/t18-,21?/m1/s1.
What are the key properties of N-hydroxy-3-[(5R)-3-[4-[3-(hydroxymethyl)phenyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-2-methyl-2-methylsulfonylpropanamide?
N-hydroxy-3-[(5R)-3-[4-[3-(hydroxymethyl)phenyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-2-methyl-2-methylsulfonylpropanamide has a molecular weight of 432.50 g/mol, XLogP of 2.04, 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-[3-(hydroxymethyl)phenyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-2-methyl-2-methylsulfonylpropanamide is sourced from PubChem (CID 126545620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).