2-methyl-3-[3-[4-methyl-3-[[6-(methylsulfonyloxymethyl)imidazo[1,2-a]pyridine-3-carbonyl]amino]phenyl]-1,2,4-oxadiazol-5-yl]azetidine-1-carboxylic acid

C24H24N6O7S — CID 89423349

IUPAC2-methyl-3-[3-[4-methyl-3-[[6-(methylsulfonyloxymethyl)imidazo[1,2-a]pyridine-3-carbonyl]amino]phenyl]-1,2,4-oxadiazol-5-yl]azetidine-1-carboxylic acid
SMILESCc1ccc(-c2noc(C3CN(C(=O)O)C3C)n2)cc1NC(=O)c1cnc2ccc(COS(C)(=O)=O)cn12
InChIInChI=1S/C24H24N6O7S/c1-13-4-6-16(21-27-23(37-28-21)17-11-29(14(17)2)24(32)33)8-18(13)26-22(31)19-9-25-20-7-5-15(10-30(19)20)12-36-38(3,34)35/h4-10,14,17H,11-12H2,1-3H3,(H,26,31)(H,32,33)
InChIKeyPDAGWFRGTHRDKJ-UHFFFAOYSA-N
MW540.56 g/mol
LogP2.89
Rot. Bonds7

About 2-methyl-3-[3-[4-methyl-3-[[6-(methylsulfonyloxymethyl)imidazo[1,2-a]pyridine-3-carbonyl]amino]phenyl]-1,2,4-oxadiazol-5-yl]azetidine-1-carboxylic acid

2-methyl-3-[3-[4-methyl-3-[[6-(methylsulfonyloxymethyl)imidazo[1,2-a]pyridine-3-carbonyl]amino]phenyl]-1,2,4-oxadiazol-5-yl]azetidine-1-carboxylic acid (PubChem CID 89423349) has the molecular formula C24H24N6O7S and a molecular weight of 540.56 g/mol. Its IUPAC name is 2-methyl-3-[3-[4-methyl-3-[[6-(methylsulfonyloxymethyl)imidazo[1,2-a]pyridine-3-carbonyl]amino]phenyl]-1,2,4-oxadiazol-5-yl]azetidine-1-carboxylic acid.

Molecular Properties

Compound Name2-methyl-3-[3-[4-methyl-3-[[6-(methylsulfonyloxymethyl)imidazo[1,2-a]pyridine-3-carbonyl]amino]phenyl]-1,2,4-oxadiazol-5-yl]azetidine-1-carboxylic acid
PubChem CID89423349
Molecular FormulaC24H24N6O7S
Molecular Weight540.56 g/mol
Exact Mass540.14
IUPAC Name2-methyl-3-[3-[4-methyl-3-[[6-(methylsulfonyloxymethyl)imidazo[1,2-a]pyridine-3-carbonyl]amino]phenyl]-1,2,4-oxadiazol-5-yl]azetidine-1-carboxylic acid
SMILESCc1ccc(-c2noc(C3CN(C(=O)O)C3C)n2)cc1NC(=O)c1cnc2ccc(COS(C)(=O)=O)cn12
InChIInChI=1S/C24H24N6O7S/c1-13-4-6-16(21-27-23(37-28-21)17-11-29(14(17)2)24(32)33)8-18(13)26-22(31)19-9-25-20-7-5-15(10-30(19)20)12-36-38(3,34)35/h4-10,14,17H,11-12H2,1-3H3,(H,26,31)(H,32,33)
InChIKeyPDAGWFRGTHRDKJ-UHFFFAOYSA-N
XLogP2.89
TPSA169.23 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.56
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[3-[4-methyl-3-[[6-(methylsulfonyloxymethyl)imidazo[1,2-a]pyridine-3-carbonyl]amino]phenyl]-1,2,4-oxadiazol-5-yl]azetidine-1-carboxylic acid?
The IUPAC name of 2-methyl-3-[3-[4-methyl-3-[[6-(methylsulfonyloxymethyl)imidazo[1,2-a]pyridine-3-carbonyl]amino]phenyl]-1,2,4-oxadiazol-5-yl]azetidine-1-carboxylic acid (CID 89423349) is 2-methyl-3-[3-[4-methyl-3-[[6-(methylsulfonyloxymethyl)imidazo[1,2-a]pyridine-3-carbonyl]amino]phenyl]-1,2,4-oxadiazol-5-yl]azetidine-1-carboxylic acid.
What is the SMILES notation for 2-methyl-3-[3-[4-methyl-3-[[6-(methylsulfonyloxymethyl)imidazo[1,2-a]pyridine-3-carbonyl]amino]phenyl]-1,2,4-oxadiazol-5-yl]azetidine-1-carboxylic acid?
The canonical SMILES for 2-methyl-3-[3-[4-methyl-3-[[6-(methylsulfonyloxymethyl)imidazo[1,2-a]pyridine-3-carbonyl]amino]phenyl]-1,2,4-oxadiazol-5-yl]azetidine-1-carboxylic acid is Cc1ccc(-c2noc(C3CN(C(=O)O)C3C)n2)cc1NC(=O)c1cnc2ccc(COS(C)(=O)=O)cn12.
What is the InChIKey of 2-methyl-3-[3-[4-methyl-3-[[6-(methylsulfonyloxymethyl)imidazo[1,2-a]pyridine-3-carbonyl]amino]phenyl]-1,2,4-oxadiazol-5-yl]azetidine-1-carboxylic acid?
The InChIKey is PDAGWFRGTHRDKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N6O7S/c1-13-4-6-16(21-27-23(37-28-21)17-11-29(14(17)2)24(32)33)8-18(13)26-22(31)19-9-25-20-7-5-15(10-30(19)20)12-36-38(3,34)35/h4-10,14,17H,11-12H2,1-3H3,(H,26,31)(H,32,33).
What are the key properties of 2-methyl-3-[3-[4-methyl-3-[[6-(methylsulfonyloxymethyl)imidazo[1,2-a]pyridine-3-carbonyl]amino]phenyl]-1,2,4-oxadiazol-5-yl]azetidine-1-carboxylic acid?
2-methyl-3-[3-[4-methyl-3-[[6-(methylsulfonyloxymethyl)imidazo[1,2-a]pyridine-3-carbonyl]amino]phenyl]-1,2,4-oxadiazol-5-yl]azetidine-1-carboxylic acid has a molecular weight of 540.56 g/mol, XLogP of 2.89, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[3-[4-methyl-3-[[6-(methylsulfonyloxymethyl)imidazo[1,2-a]pyridine-3-carbonyl]amino]phenyl]-1,2,4-oxadiazol-5-yl]azetidine-1-carboxylic acid is sourced from PubChem (CID 89423349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).