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

C21H25N3O5S — CID 118469234

IUPAC3-[3-[4-(2-ethyl-4-pyridinyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-N-hydroxy-2-methyl-2-methylsulfonylpropanamide
SMILESCCc1cc(-c2ccc(C3=NOC(CC(C)(C(=O)NO)S(C)(=O)=O)C3)cc2)ccn1
InChIInChI=1S/C21H25N3O5S/c1-4-17-11-16(9-10-22-17)14-5-7-15(8-6-14)19-12-18(29-24-19)13-21(2,20(25)23-26)30(3,27)28/h5-11,18,26H,4,12-13H2,1-3H3,(H,23,25)
InChIKeyDECVMWDWGRULAO-UHFFFAOYSA-N
MW431.51 g/mol
LogP2.50
Rot. Bonds7

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

3-[3-[4-(2-ethyl-4-pyridinyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-N-hydroxy-2-methyl-2-methylsulfonylpropanamide (PubChem CID 118469234) has the molecular formula C21H25N3O5S and a molecular weight of 431.51 g/mol. Its IUPAC name is 3-[3-[4-(2-ethyl-4-pyridinyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-N-hydroxy-2-methyl-2-methylsulfonylpropanamide.

Molecular Properties

Compound Name3-[3-[4-(2-ethyl-4-pyridinyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-N-hydroxy-2-methyl-2-methylsulfonylpropanamide
PubChem CID118469234
Molecular FormulaC21H25N3O5S
Molecular Weight431.51 g/mol
Exact Mass431.15
IUPAC Name3-[3-[4-(2-ethyl-4-pyridinyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-N-hydroxy-2-methyl-2-methylsulfonylpropanamide
SMILESCCc1cc(-c2ccc(C3=NOC(CC(C)(C(=O)NO)S(C)(=O)=O)C3)cc2)ccn1
InChIInChI=1S/C21H25N3O5S/c1-4-17-11-16(9-10-22-17)14-5-7-15(8-6-14)19-12-18(29-24-19)13-21(2,20(25)23-26)30(3,27)28/h5-11,18,26H,4,12-13H2,1-3H3,(H,23,25)
InChIKeyDECVMWDWGRULAO-UHFFFAOYSA-N
XLogP2.50
TPSA117.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.51
LogP ≤ 52.50
H-Bond Donors ≤ 52
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-[(5R)-3-[4-[2-(trifluoromethyl)-4-pyridinyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]propanamide
CID 140770189
N-hydroxy-2-methyl-2-methylsulfonyl-3-[3-(4-phenylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]propanamide
CID 118469100
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)-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-[4-[(1R)-1-hydroxyethyl]phenyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-2-methyl-2-methylsulfonylpropanamide
CID 118478506
3-[3-(4-cyclopropylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-N-hydroxy-2-methyl-2-methylsulfonylpropanamide
CID 118469275
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
(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-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
benzyl (2R)-3-[(5R)-3-(4-bromophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-2-methyl-2-methylsulfonylpropanoate;benzyl (2R)-3-[(5R)-3-[4-[2-(2-hydroxypropan-2-yl)-4-pyridinyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-2-methyl-2-methylsulfonylpropanoate;benzyl (2R)-2-methyl-2-methylsulfonyl-3-[(5R)-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]propanoate;(2R)-N-hydroxy-3-[(5R)-3-[4-[2-(2-hydroxypropan-2-yl)-4-pyridinyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-2-methyl-2-methylsulfonylpropanamide
CID 159908712

Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-(2-ethyl-4-pyridinyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-N-hydroxy-2-methyl-2-methylsulfonylpropanamide?
The IUPAC name of 3-[3-[4-(2-ethyl-4-pyridinyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-N-hydroxy-2-methyl-2-methylsulfonylpropanamide (CID 118469234) is 3-[3-[4-(2-ethyl-4-pyridinyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-N-hydroxy-2-methyl-2-methylsulfonylpropanamide.
What is the SMILES notation for 3-[3-[4-(2-ethyl-4-pyridinyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-N-hydroxy-2-methyl-2-methylsulfonylpropanamide?
The canonical SMILES for 3-[3-[4-(2-ethyl-4-pyridinyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-N-hydroxy-2-methyl-2-methylsulfonylpropanamide is CCc1cc(-c2ccc(C3=NOC(CC(C)(C(=O)NO)S(C)(=O)=O)C3)cc2)ccn1.
What is the InChIKey of 3-[3-[4-(2-ethyl-4-pyridinyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-N-hydroxy-2-methyl-2-methylsulfonylpropanamide?
The InChIKey is DECVMWDWGRULAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O5S/c1-4-17-11-16(9-10-22-17)14-5-7-15(8-6-14)19-12-18(29-24-19)13-21(2,20(25)23-26)30(3,27)28/h5-11,18,26H,4,12-13H2,1-3H3,(H,23,25).
What are the key properties of 3-[3-[4-(2-ethyl-4-pyridinyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-N-hydroxy-2-methyl-2-methylsulfonylpropanamide?
3-[3-[4-(2-ethyl-4-pyridinyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-N-hydroxy-2-methyl-2-methylsulfonylpropanamide has a molecular weight of 431.51 g/mol, XLogP of 2.50, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4-(2-ethyl-4-pyridinyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-N-hydroxy-2-methyl-2-methylsulfonylpropanamide is sourced from PubChem (CID 118469234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).