N-hydroxy-2-methyl-2-methylsulfonyl-4-[5-(2-phenylethynyl)-1,2-oxazol-3-yl]butanamide

C17H18N2O5S — CID 121392918

IUPACN-hydroxy-2-methyl-2-methylsulfonyl-4-[5-(2-phenylethynyl)-1,2-oxazol-3-yl]butanamide
SMILESCC(CCc1cc(C#Cc2ccccc2)on1)(C(=O)NO)S(C)(=O)=O
InChIInChI=1S/C17H18N2O5S/c1-17(16(20)18-21,25(2,22)23)11-10-14-12-15(24-19-14)9-8-13-6-4-3-5-7-13/h3-7,12,21H,10-11H2,1-2H3,(H,18,20)
InChIKeyAKIXCTNOMHLPJD-UHFFFAOYSA-N
MW362.41 g/mol
LogP1.32
Rot. Bonds5

About N-hydroxy-2-methyl-2-methylsulfonyl-4-[5-(2-phenylethynyl)-1,2-oxazol-3-yl]butanamide

N-hydroxy-2-methyl-2-methylsulfonyl-4-[5-(2-phenylethynyl)-1,2-oxazol-3-yl]butanamide (PubChem CID 121392918) has the molecular formula C17H18N2O5S and a molecular weight of 362.41 g/mol. Its IUPAC name is N-hydroxy-2-methyl-2-methylsulfonyl-4-[5-(2-phenylethynyl)-1,2-oxazol-3-yl]butanamide.

Molecular Properties

Compound NameN-hydroxy-2-methyl-2-methylsulfonyl-4-[5-(2-phenylethynyl)-1,2-oxazol-3-yl]butanamide
PubChem CID121392918
Molecular FormulaC17H18N2O5S
Molecular Weight362.41 g/mol
Exact Mass362.09
IUPAC NameN-hydroxy-2-methyl-2-methylsulfonyl-4-[5-(2-phenylethynyl)-1,2-oxazol-3-yl]butanamide
SMILESCC(CCc1cc(C#Cc2ccccc2)on1)(C(=O)NO)S(C)(=O)=O
InChIInChI=1S/C17H18N2O5S/c1-17(16(20)18-21,25(2,22)23)11-10-14-12-15(24-19-14)9-8-13-6-4-3-5-7-13/h3-7,12,21H,10-11H2,1-2H3,(H,18,20)
InChIKeyAKIXCTNOMHLPJD-UHFFFAOYSA-N
XLogP1.32
TPSA109.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.41
LogP ≤ 51.32
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

(2R)-4-[5-(2-cyclobutylethynyl)-1,2-oxazol-3-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide
CID 121392956
N-hydroxy-4-[5-[2-[3-(2-hydroxypropan-2-yl)cyclobutyl]ethynyl]-1,2-oxazol-3-yl]-2-methyl-2-methylsulfonylbutanamide
CID 121392872
(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
ethyl 4-[5-[2-[4-(hydroxymethyl)phenyl]ethynyl]-1,2-oxazol-3-yl]-2-methyl-2-methylsulfonylbutanoate
CID 121392911
4-[5-[(E)-but-1-enyl]-1,2-oxazol-3-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide
CID 121392908
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-[2-oxo-4-(2-phenylethynyl)-1-pyridinyl]butanamide
CID 76511437
N,3-dihydroxy-2-methyl-3-(5-methyl-1,2-oxazol-3-yl)-2-[[5-(2-phenylethynyl)-1,2-oxazol-3-yl]methylamino]propanamide
CID 139577482
N-hydroxy-2-methyl-2-methylsulfonyl-4-(1-phenylpyrazol-4-yl)butanamide
CID 71462277
N-hydroxy-4-[6-[2-[4-(hydroxymethyl)phenyl]ethynyl]-1,3-benzothiazol-2-yl]-2-methyl-2-methylsulfonylbutanamide
CID 121350928
4-[4-[(2-ethylphenyl)methoxy]phenyl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide
CID 91663429
3-methyl-3-methylsulfonyl-6-[4-(2-phenylethynyl)phenyl]hexan-2-one
CID 122450310

Frequently Asked Questions

What is the IUPAC name of N-hydroxy-2-methyl-2-methylsulfonyl-4-[5-(2-phenylethynyl)-1,2-oxazol-3-yl]butanamide?
The IUPAC name of N-hydroxy-2-methyl-2-methylsulfonyl-4-[5-(2-phenylethynyl)-1,2-oxazol-3-yl]butanamide (CID 121392918) is N-hydroxy-2-methyl-2-methylsulfonyl-4-[5-(2-phenylethynyl)-1,2-oxazol-3-yl]butanamide.
What is the SMILES notation for N-hydroxy-2-methyl-2-methylsulfonyl-4-[5-(2-phenylethynyl)-1,2-oxazol-3-yl]butanamide?
The canonical SMILES for N-hydroxy-2-methyl-2-methylsulfonyl-4-[5-(2-phenylethynyl)-1,2-oxazol-3-yl]butanamide is CC(CCc1cc(C#Cc2ccccc2)on1)(C(=O)NO)S(C)(=O)=O.
What is the InChIKey of N-hydroxy-2-methyl-2-methylsulfonyl-4-[5-(2-phenylethynyl)-1,2-oxazol-3-yl]butanamide?
The InChIKey is AKIXCTNOMHLPJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O5S/c1-17(16(20)18-21,25(2,22)23)11-10-14-12-15(24-19-14)9-8-13-6-4-3-5-7-13/h3-7,12,21H,10-11H2,1-2H3,(H,18,20).
What are the key properties of N-hydroxy-2-methyl-2-methylsulfonyl-4-[5-(2-phenylethynyl)-1,2-oxazol-3-yl]butanamide?
N-hydroxy-2-methyl-2-methylsulfonyl-4-[5-(2-phenylethynyl)-1,2-oxazol-3-yl]butanamide has a molecular weight of 362.41 g/mol, XLogP of 1.32, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-hydroxy-2-methyl-2-methylsulfonyl-4-[5-(2-phenylethynyl)-1,2-oxazol-3-yl]butanamide is sourced from PubChem (CID 121392918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).