3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propanoylamino]-5-methylsulfonylbenzoic acid

C14H15N3O6S — CID 119257644

IUPAC3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propanoylamino]-5-methylsulfonylbenzoic acid
SMILESCc1noc(CCC(=O)Nc2cc(C(=O)O)cc(S(C)(=O)=O)c2)n1
InChIInChI=1S/C14H15N3O6S/c1-8-15-13(23-17-8)4-3-12(18)16-10-5-9(14(19)20)6-11(7-10)24(2,21)22/h5-7H,3-4H2,1-2H3,(H,16,18)(H,19,20)
InChIKeyKXJCKGFIJBZVMP-UHFFFAOYSA-N
MW353.36 g/mol
LogP1.05
Rot. Bonds6

About 3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propanoylamino]-5-methylsulfonylbenzoic acid

3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propanoylamino]-5-methylsulfonylbenzoic acid (PubChem CID 119257644) has the molecular formula C14H15N3O6S and a molecular weight of 353.36 g/mol. Its IUPAC name is 3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propanoylamino]-5-methylsulfonylbenzoic acid.

Molecular Properties

Compound Name3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propanoylamino]-5-methylsulfonylbenzoic acid
PubChem CID119257644
Molecular FormulaC14H15N3O6S
Molecular Weight353.36 g/mol
Exact Mass353.07
IUPAC Name3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propanoylamino]-5-methylsulfonylbenzoic acid
SMILESCc1noc(CCC(=O)Nc2cc(C(=O)O)cc(S(C)(=O)=O)c2)n1
InChIInChI=1S/C14H15N3O6S/c1-8-15-13(23-17-8)4-3-12(18)16-10-5-9(14(19)20)6-11(7-10)24(2,21)22/h5-7H,3-4H2,1-2H3,(H,16,18)(H,19,20)
InChIKeyKXJCKGFIJBZVMP-UHFFFAOYSA-N
XLogP1.05
TPSA139.46 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.36
LogP ≤ 51.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propanoylamino]benzoic acid
CID 43351280
N-(3,5-dimethylphenyl)-3-(3-methyl-1,2,4-oxadiazol-5-yl)propanamide
CID 86917576
3-[3-(2,4-dimethylphenyl)propanoylamino]-5-methylsulfonylbenzoic acid
CID 119257783
3-(4-bromobutanoylamino)-5-methylsulfonylbenzoic acid
CID 91369398
6-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propanoylamino]pyridine-3-carboxylic acid
CID 61319613
3-[5-(4-methylphenyl)pentanoylamino]-5-methylsulfonylbenzoic acid
CID 119257758
3-methylsulfonyl-5-[3-(oxan-4-yl)propanoylamino]benzoic acid
CID 119257900
N-(4-bromo-3-methylphenyl)-3-(3-methyl-1,2,4-oxadiazol-5-yl)propanamide
CID 86917572
N-(3-methylsulfonylphenyl)-3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)propanamide
CID 9072654
3-(4-cyclopentylbutanoylamino)-5-methylsulfonylbenzoic acid
CID 119257840
3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]-N-(3-methylsulfonylphenyl)propanamide
CID 33160233
3-methylsulfonyl-5-(6-thiophen-2-ylhexanoylamino)benzoic acid
CID 119257865

Frequently Asked Questions

What is the IUPAC name of 3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propanoylamino]-5-methylsulfonylbenzoic acid?
The IUPAC name of 3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propanoylamino]-5-methylsulfonylbenzoic acid (CID 119257644) is 3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propanoylamino]-5-methylsulfonylbenzoic acid.
What is the SMILES notation for 3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propanoylamino]-5-methylsulfonylbenzoic acid?
The canonical SMILES for 3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propanoylamino]-5-methylsulfonylbenzoic acid is Cc1noc(CCC(=O)Nc2cc(C(=O)O)cc(S(C)(=O)=O)c2)n1.
What is the InChIKey of 3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propanoylamino]-5-methylsulfonylbenzoic acid?
The InChIKey is KXJCKGFIJBZVMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O6S/c1-8-15-13(23-17-8)4-3-12(18)16-10-5-9(14(19)20)6-11(7-10)24(2,21)22/h5-7H,3-4H2,1-2H3,(H,16,18)(H,19,20).
What are the key properties of 3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propanoylamino]-5-methylsulfonylbenzoic acid?
3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propanoylamino]-5-methylsulfonylbenzoic acid has a molecular weight of 353.36 g/mol, XLogP of 1.05, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propanoylamino]-5-methylsulfonylbenzoic acid is sourced from PubChem (CID 119257644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).