3-[3-[4-(4-hydroxybut-1-ynyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)propanamide

C23H30N2O7S — CID 118469187

IUPAC3-[3-[4-(4-hydroxybut-1-ynyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)propanamide
SMILESCC(CC1CC(c2ccc(C#CCCO)cc2)=NO1)(C(=O)NOC1CCCCO1)S(C)(=O)=O
InChIInChI=1S/C23H30N2O7S/c1-23(33(2,28)29,22(27)25-32-21-8-4-6-14-30-21)16-19-15-20(24-31-19)18-11-9-17(10-12-18)7-3-5-13-26/h9-12,19,21,26H,4-6,8,13-16H2,1-2H3,(H,25,27)
InChIKeyFYJXWNKHBZNVHT-UHFFFAOYSA-N
MW478.57 g/mol
LogP1.68
Rot. Bonds8

About 3-[3-[4-(4-hydroxybut-1-ynyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)propanamide

3-[3-[4-(4-hydroxybut-1-ynyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)propanamide (PubChem CID 118469187) has the molecular formula C23H30N2O7S and a molecular weight of 478.57 g/mol. Its IUPAC name is 3-[3-[4-(4-hydroxybut-1-ynyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)propanamide.

Molecular Properties

Compound Name3-[3-[4-(4-hydroxybut-1-ynyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)propanamide
PubChem CID118469187
Molecular FormulaC23H30N2O7S
Molecular Weight478.57 g/mol
Exact Mass478.18
IUPAC Name3-[3-[4-(4-hydroxybut-1-ynyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)propanamide
SMILESCC(CC1CC(c2ccc(C#CCCO)cc2)=NO1)(C(=O)NOC1CCCCO1)S(C)(=O)=O
InChIInChI=1S/C23H30N2O7S/c1-23(33(2,28)29,22(27)25-32-21-8-4-6-14-30-21)16-19-15-20(24-31-19)18-11-9-17(10-12-18)7-3-5-13-26/h9-12,19,21,26H,4-6,8,13-16H2,1-2H3,(H,25,27)
InChIKeyFYJXWNKHBZNVHT-UHFFFAOYSA-N
XLogP1.68
TPSA123.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.57
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(2R)-3-[(5R)-3-[4-[(Z)-1-fluoroprop-1-enyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)propanamide
CID 118469278
3-[3-(4-but-2-ynoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-N-hydroxy-2-methyl-2-methylsulfonylpropanamide;3-[3-(4-but-2-ynoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)propanamide
CID 158550941
3-[3-(4-but-2-ynoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-N-hydroxy-2-methyl-2-methylsulfonylpropanamide;3-[3-(4-but-2-ynoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)propanamide;3-[3-(4-but-2-ynoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-2-methyl-2-methylsulfonylpropanoic acid
CID 160752306
ethyl (2R)-3-[(5R)-3-[4-(3-hydroxyprop-1-ynyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-2-methyl-2-methylsulfonylpropanoate
CID 118478511
3-[3-[4-(4-fluorobut-1-ynyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-2-methyl-2-methylsulfonylpropanoic acid
CID 118469113
(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-[(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-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)-3-[3-[4-[2-(3-hydroxy-3-methylcyclobutyl)ethynyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)propanamide
CID 118050937
(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
ethyl 3-[3-(4-but-2-ynoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-2-methyl-2-methylsulfonylpropanoate
CID 118469206

Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-(4-hydroxybut-1-ynyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)propanamide?
The IUPAC name of 3-[3-[4-(4-hydroxybut-1-ynyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)propanamide (CID 118469187) is 3-[3-[4-(4-hydroxybut-1-ynyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)propanamide.
What is the SMILES notation for 3-[3-[4-(4-hydroxybut-1-ynyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)propanamide?
The canonical SMILES for 3-[3-[4-(4-hydroxybut-1-ynyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)propanamide is CC(CC1CC(c2ccc(C#CCCO)cc2)=NO1)(C(=O)NOC1CCCCO1)S(C)(=O)=O.
What is the InChIKey of 3-[3-[4-(4-hydroxybut-1-ynyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)propanamide?
The InChIKey is FYJXWNKHBZNVHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O7S/c1-23(33(2,28)29,22(27)25-32-21-8-4-6-14-30-21)16-19-15-20(24-31-19)18-11-9-17(10-12-18)7-3-5-13-26/h9-12,19,21,26H,4-6,8,13-16H2,1-2H3,(H,25,27).
What are the key properties of 3-[3-[4-(4-hydroxybut-1-ynyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)propanamide?
3-[3-[4-(4-hydroxybut-1-ynyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)propanamide has a molecular weight of 478.57 g/mol, XLogP of 1.68, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4-(4-hydroxybut-1-ynyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)propanamide is sourced from PubChem (CID 118469187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).