2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-[5-(dimethylsulfamoyl)-2-hydroxyphenyl]acetamide

C16H21N3O5S2 — CID 30830987

IUPAC2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-[5-(dimethylsulfamoyl)-2-hydroxyphenyl]acetamide
SMILESCc1noc(C)c1CSCC(=O)Nc1cc(S(=O)(=O)N(C)C)ccc1O
InChIInChI=1S/C16H21N3O5S2/c1-10-13(11(2)24-18-10)8-25-9-16(21)17-14-7-12(5-6-15(14)20)26(22,23)19(3)4/h5-7,20H,8-9H2,1-4H3,(H,17,21)
InChIKeyWVEBCXVANHTTHK-UHFFFAOYSA-N
MW399.49 g/mol
LogP2.12
Rot. Bonds7

About 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-[5-(dimethylsulfamoyl)-2-hydroxyphenyl]acetamide

2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-[5-(dimethylsulfamoyl)-2-hydroxyphenyl]acetamide (PubChem CID 30830987) has the molecular formula C16H21N3O5S2 and a molecular weight of 399.49 g/mol. Its IUPAC name is 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-[5-(dimethylsulfamoyl)-2-hydroxyphenyl]acetamide.

Molecular Properties

Compound Name2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-[5-(dimethylsulfamoyl)-2-hydroxyphenyl]acetamide
PubChem CID30830987
Molecular FormulaC16H21N3O5S2
Molecular Weight399.49 g/mol
Exact Mass399.09
IUPAC Name2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-[5-(dimethylsulfamoyl)-2-hydroxyphenyl]acetamide
SMILESCc1noc(C)c1CSCC(=O)Nc1cc(S(=O)(=O)N(C)C)ccc1O
InChIInChI=1S/C16H21N3O5S2/c1-10-13(11(2)24-18-10)8-25-9-16(21)17-14-7-12(5-6-15(14)20)26(22,23)19(3)4/h5-7,20H,8-9H2,1-4H3,(H,17,21)
InChIKeyWVEBCXVANHTTHK-UHFFFAOYSA-N
XLogP2.12
TPSA112.74 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.49
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-(2-methyl-5-piperidin-1-ylsulfonylphenyl)acetamide
CID 30729564
N-(2-chlorophenyl)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetamide
CID 18168523
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-[4-[(2,6-dimethylphenyl)sulfamoyl]phenyl]acetamide
CID 55865738
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-(2-methoxyphenyl)acetamide
CID 18168504
N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetamide
CID 30797850
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-(2,4,6-trimethyl-3-pyridinyl)acetamide
CID 78843398
N-(4-bromo-3-methylphenyl)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetamide
CID 7771133
2-[(4-chlorophenyl)methylsulfanyl]-N-[5-(diethylsulfamoyl)-2-hydroxyphenyl]acetamide
CID 55464247
N-(3-cyanophenyl)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetamide
CID 18166286
N-(3-acetamido-4-fluorophenyl)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetamide
CID 86920039
N-[2-chloro-5-(dimethylsulfamoyl)phenyl]-2-[(2-methylphenyl)methylsulfanyl]acetamide
CID 7654876
N-[3-(azepan-1-ylsulfonyl)phenyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetamide
CID 31766906

Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-[5-(dimethylsulfamoyl)-2-hydroxyphenyl]acetamide?
The IUPAC name of 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-[5-(dimethylsulfamoyl)-2-hydroxyphenyl]acetamide (CID 30830987) is 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-[5-(dimethylsulfamoyl)-2-hydroxyphenyl]acetamide.
What is the SMILES notation for 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-[5-(dimethylsulfamoyl)-2-hydroxyphenyl]acetamide?
The canonical SMILES for 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-[5-(dimethylsulfamoyl)-2-hydroxyphenyl]acetamide is Cc1noc(C)c1CSCC(=O)Nc1cc(S(=O)(=O)N(C)C)ccc1O.
What is the InChIKey of 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-[5-(dimethylsulfamoyl)-2-hydroxyphenyl]acetamide?
The InChIKey is WVEBCXVANHTTHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O5S2/c1-10-13(11(2)24-18-10)8-25-9-16(21)17-14-7-12(5-6-15(14)20)26(22,23)19(3)4/h5-7,20H,8-9H2,1-4H3,(H,17,21).
What are the key properties of 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-[5-(dimethylsulfamoyl)-2-hydroxyphenyl]acetamide?
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-[5-(dimethylsulfamoyl)-2-hydroxyphenyl]acetamide has a molecular weight of 399.49 g/mol, XLogP of 2.12, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-[5-(dimethylsulfamoyl)-2-hydroxyphenyl]acetamide is sourced from PubChem (CID 30830987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).