N-hydroxy-4-[5-[2-[3-(2-hydroxypropan-2-yl)cyclobutyl]ethynyl]-1,2-oxazol-3-yl]-2-methyl-2-methylsulfonylbutanamide

C18H26N2O6S — CID 121392872

IUPACN-hydroxy-4-[5-[2-[3-(2-hydroxypropan-2-yl)cyclobutyl]ethynyl]-1,2-oxazol-3-yl]-2-methyl-2-methylsulfonylbutanamide
SMILESCC(C)(O)C1CC(C#Cc2cc(CCC(C)(C(=O)NO)S(C)(=O)=O)no2)C1
InChIInChI=1S/C18H26N2O6S/c1-17(2,22)13-9-12(10-13)5-6-15-11-14(20-26-15)7-8-18(3,16(21)19-23)27(4,24)25/h11-13,22-23H,7-10H2,1-4H3,(H,19,21)
InChIKeyIDYHXBDGQJBMBW-UHFFFAOYSA-N
MW398.48 g/mol
LogP1.06
Rot. Bonds6

About N-hydroxy-4-[5-[2-[3-(2-hydroxypropan-2-yl)cyclobutyl]ethynyl]-1,2-oxazol-3-yl]-2-methyl-2-methylsulfonylbutanamide

N-hydroxy-4-[5-[2-[3-(2-hydroxypropan-2-yl)cyclobutyl]ethynyl]-1,2-oxazol-3-yl]-2-methyl-2-methylsulfonylbutanamide (PubChem CID 121392872) has the molecular formula C18H26N2O6S and a molecular weight of 398.48 g/mol. Its IUPAC name is N-hydroxy-4-[5-[2-[3-(2-hydroxypropan-2-yl)cyclobutyl]ethynyl]-1,2-oxazol-3-yl]-2-methyl-2-methylsulfonylbutanamide.

Molecular Properties

Compound NameN-hydroxy-4-[5-[2-[3-(2-hydroxypropan-2-yl)cyclobutyl]ethynyl]-1,2-oxazol-3-yl]-2-methyl-2-methylsulfonylbutanamide
PubChem CID121392872
Molecular FormulaC18H26N2O6S
Molecular Weight398.48 g/mol
Exact Mass398.15
IUPAC NameN-hydroxy-4-[5-[2-[3-(2-hydroxypropan-2-yl)cyclobutyl]ethynyl]-1,2-oxazol-3-yl]-2-methyl-2-methylsulfonylbutanamide
SMILESCC(C)(O)C1CC(C#Cc2cc(CCC(C)(C(=O)NO)S(C)(=O)=O)no2)C1
InChIInChI=1S/C18H26N2O6S/c1-17(2,22)13-9-12(10-13)5-6-15-11-14(20-26-15)7-8-18(3,16(21)19-23)27(4,24)25/h11-13,22-23H,7-10H2,1-4H3,(H,19,21)
InChIKeyIDYHXBDGQJBMBW-UHFFFAOYSA-N
XLogP1.06
TPSA129.73 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.48
LogP ≤ 51.06
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(2R)-4-[5-(2-cyclobutylethynyl)-1,2-oxazol-3-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide
CID 121392956
4-[5-[2-(3-hydroxycyclobutyl)ethynyl]-1,2-oxazol-3-yl]-2-methyl-2-methylsulfonylbutanoic acid
CID 121392888
N-hydroxy-2-methyl-2-methylsulfonyl-4-[5-(2-phenylethynyl)-1,2-oxazol-3-yl]butanamide
CID 121392918
(2R)-4-[5-[(E)-but-2-en-2-yl]-1,2-oxazol-3-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide;(2R)-4-[5-[(Z)-but-2-en-2-yl]-1,2-oxazol-3-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide
CID 161093590
4-[5-[(E)-but-1-enyl]-1,2-oxazol-3-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide
CID 121392908
4-[5-(2,6-dimethoxyphenyl)-1,2-oxazol-3-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide
CID 66557928
ethyl 4-[5-[2-[4-(hydroxymethyl)phenyl]ethynyl]-1,2-oxazol-3-yl]-2-methyl-2-methylsulfonylbutanoate
CID 121392911
3-[(5R)-3-[4-(2-cyclopropylethynyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-N-hydroxy-2-methyl-2-methylsulfonylpropanamide
CID 134591139
4-[4-[(3-cyclopentyl-1,2,4-oxadiazol-5-yl)methoxy]phenyl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide
CID 91663399
N-hydroxy-2-methyl-2-methylsulfonylpentanamide
CID 155407178
N-hydroxy-4-(4-methoxyphenyl)-2-methyl-2-methylsulfonylbutanamide
CID 56951127
3-[3-[4-(2-cyclopropylethynyl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]-N-hydroxy-2-methyl-2-methylsulfonylpropanamide
CID 118050897

Frequently Asked Questions

What is the IUPAC name of N-hydroxy-4-[5-[2-[3-(2-hydroxypropan-2-yl)cyclobutyl]ethynyl]-1,2-oxazol-3-yl]-2-methyl-2-methylsulfonylbutanamide?
The IUPAC name of N-hydroxy-4-[5-[2-[3-(2-hydroxypropan-2-yl)cyclobutyl]ethynyl]-1,2-oxazol-3-yl]-2-methyl-2-methylsulfonylbutanamide (CID 121392872) is N-hydroxy-4-[5-[2-[3-(2-hydroxypropan-2-yl)cyclobutyl]ethynyl]-1,2-oxazol-3-yl]-2-methyl-2-methylsulfonylbutanamide.
What is the SMILES notation for N-hydroxy-4-[5-[2-[3-(2-hydroxypropan-2-yl)cyclobutyl]ethynyl]-1,2-oxazol-3-yl]-2-methyl-2-methylsulfonylbutanamide?
The canonical SMILES for N-hydroxy-4-[5-[2-[3-(2-hydroxypropan-2-yl)cyclobutyl]ethynyl]-1,2-oxazol-3-yl]-2-methyl-2-methylsulfonylbutanamide is CC(C)(O)C1CC(C#Cc2cc(CCC(C)(C(=O)NO)S(C)(=O)=O)no2)C1.
What is the InChIKey of N-hydroxy-4-[5-[2-[3-(2-hydroxypropan-2-yl)cyclobutyl]ethynyl]-1,2-oxazol-3-yl]-2-methyl-2-methylsulfonylbutanamide?
The InChIKey is IDYHXBDGQJBMBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O6S/c1-17(2,22)13-9-12(10-13)5-6-15-11-14(20-26-15)7-8-18(3,16(21)19-23)27(4,24)25/h11-13,22-23H,7-10H2,1-4H3,(H,19,21).
What are the key properties of N-hydroxy-4-[5-[2-[3-(2-hydroxypropan-2-yl)cyclobutyl]ethynyl]-1,2-oxazol-3-yl]-2-methyl-2-methylsulfonylbutanamide?
N-hydroxy-4-[5-[2-[3-(2-hydroxypropan-2-yl)cyclobutyl]ethynyl]-1,2-oxazol-3-yl]-2-methyl-2-methylsulfonylbutanamide has a molecular weight of 398.48 g/mol, XLogP of 1.06, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-hydroxy-4-[5-[2-[3-(2-hydroxypropan-2-yl)cyclobutyl]ethynyl]-1,2-oxazol-3-yl]-2-methyl-2-methylsulfonylbutanamide is sourced from PubChem (CID 121392872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).