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

C19H22N2O5S — CID 134591139

IUPAC3-[(5R)-3-[4-(2-cyclopropylethynyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-N-hydroxy-2-methyl-2-methylsulfonylpropanamide
SMILESCC(C[C@H]1CC(c2ccc(C#CC3CC3)cc2)=NO1)(C(=O)NO)S(C)(=O)=O
InChIInChI=1S/C19H22N2O5S/c1-19(18(22)20-23,27(2,24)25)12-16-11-17(21-26-16)15-9-7-14(8-10-15)6-5-13-3-4-13/h7-10,13,16,23H,3-4,11-12H2,1-2H3,(H,20,22)/t16-,19?/m1/s1
InChIKeyRVPLGBUQCDZREP-VTBWFHPJSA-N
MW390.46 g/mol
LogP1.64
Rot. Bonds5

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

3-[(5R)-3-[4-(2-cyclopropylethynyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-N-hydroxy-2-methyl-2-methylsulfonylpropanamide (PubChem CID 134591139) has the molecular formula C19H22N2O5S and a molecular weight of 390.46 g/mol. Its IUPAC name is 3-[(5R)-3-[4-(2-cyclopropylethynyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-N-hydroxy-2-methyl-2-methylsulfonylpropanamide.

Molecular Properties

Compound Name3-[(5R)-3-[4-(2-cyclopropylethynyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-N-hydroxy-2-methyl-2-methylsulfonylpropanamide
PubChem CID134591139
Molecular FormulaC19H22N2O5S
Molecular Weight390.46 g/mol
Exact Mass390.12
IUPAC Name3-[(5R)-3-[4-(2-cyclopropylethynyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-N-hydroxy-2-methyl-2-methylsulfonylpropanamide
SMILESCC(C[C@H]1CC(c2ccc(C#CC3CC3)cc2)=NO1)(C(=O)NO)S(C)(=O)=O
InChIInChI=1S/C19H22N2O5S/c1-19(18(22)20-23,27(2,24)25)12-16-11-17(21-26-16)15-9-7-14(8-10-15)6-5-13-3-4-13/h7-10,13,16,23H,3-4,11-12H2,1-2H3,(H,20,22)/t16-,19?/m1/s1
InChIKeyRVPLGBUQCDZREP-VTBWFHPJSA-N
XLogP1.64
TPSA105.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.46
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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-[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
(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
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)-3-[(5R)-3-[4-(4-fluorobut-1-ynyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-2-methyl-2-methylsulfonylpropanoic acid
CID 118469146
3-[3-[4-(4-fluorobut-1-ynyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-2-methyl-2-methylsulfonylpropanoic acid
CID 118469113
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-(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-[(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

Frequently Asked Questions

What is the IUPAC name of 3-[(5R)-3-[4-(2-cyclopropylethynyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-N-hydroxy-2-methyl-2-methylsulfonylpropanamide?
The IUPAC name of 3-[(5R)-3-[4-(2-cyclopropylethynyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-N-hydroxy-2-methyl-2-methylsulfonylpropanamide (CID 134591139) is 3-[(5R)-3-[4-(2-cyclopropylethynyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-N-hydroxy-2-methyl-2-methylsulfonylpropanamide.
What is the SMILES notation for 3-[(5R)-3-[4-(2-cyclopropylethynyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-N-hydroxy-2-methyl-2-methylsulfonylpropanamide?
The canonical SMILES for 3-[(5R)-3-[4-(2-cyclopropylethynyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-N-hydroxy-2-methyl-2-methylsulfonylpropanamide is CC(C[C@H]1CC(c2ccc(C#CC3CC3)cc2)=NO1)(C(=O)NO)S(C)(=O)=O.
What is the InChIKey of 3-[(5R)-3-[4-(2-cyclopropylethynyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-N-hydroxy-2-methyl-2-methylsulfonylpropanamide?
The InChIKey is RVPLGBUQCDZREP-VTBWFHPJSA-N. The full InChI is InChI=1S/C19H22N2O5S/c1-19(18(22)20-23,27(2,24)25)12-16-11-17(21-26-16)15-9-7-14(8-10-15)6-5-13-3-4-13/h7-10,13,16,23H,3-4,11-12H2,1-2H3,(H,20,22)/t16-,19?/m1/s1.
What are the key properties of 3-[(5R)-3-[4-(2-cyclopropylethynyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-N-hydroxy-2-methyl-2-methylsulfonylpropanamide?
3-[(5R)-3-[4-(2-cyclopropylethynyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-N-hydroxy-2-methyl-2-methylsulfonylpropanamide has a molecular weight of 390.46 g/mol, XLogP of 1.64, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5R)-3-[4-(2-cyclopropylethynyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-N-hydroxy-2-methyl-2-methylsulfonylpropanamide is sourced from PubChem (CID 134591139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).