2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl-methylamino]-5-[(4-ethylphenyl)sulfonylamino]pyridine-3-carboxylic acid

C22H26N4O5S — CID 46292049

About 2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl-methylamino]-5-[(4-ethylphenyl)sulfonylamino]pyridine-3-carboxylic acid

2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl-methylamino]-5-[(4-ethylphenyl)sulfonylamino]pyridine-3-carboxylic acid (PubChem CID 46292049) has the molecular formula C22H26N4O5S and a molecular weight of 458.54 g/mol. Its IUPAC name is 2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl-methylamino]-5-[(4-ethylphenyl)sulfonylamino]pyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl-methylamino]-5-[(4-ethylphenyl)sulfonylamino]pyridine-3-carboxylic acid
• PubChem CID: 46292049
• Molecular Formula: C22H26N4O5S
• Molecular Weight: 458.54 g/mol
• Exact Mass: 458.16
• IUPAC Name: 2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl-methylamino]-5-[(4-ethylphenyl)sulfonylamino]pyridine-3-carboxylic acid
• SMILES: CCc1ccc(S(=O)(=O)Nc2cnc(N(C)CCc3c(C)noc3C)c(C(=O)O)c2)cc1
• InChI: InChI=1S/C22H26N4O5S/c1-5-16-6-8-18(9-7-16)32(29,30)25-17-12-20(22(27)28)21(23-13-17)26(4)11-10-19-14(2)24-31-15(19)3/h6-9,12-13,25H,5,10-11H2,1-4H3,(H,27,28)
• InChIKey: MABXEWBTGLJZPG-UHFFFAOYSA-N
• XLogP: 3.43
• TPSA: 125.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	458.54
LogP ≤ 5	3.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl-methylamino]-5-[(4-ethylphenyl)sulfonylamino]pyridine-3-carboxylic acid?

The IUPAC name of 2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl-methylamino]-5-[(4-ethylphenyl)sulfonylamino]pyridine-3-carboxylic acid (CID 46292049) is 2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl-methylamino]-5-[(4-ethylphenyl)sulfonylamino]pyridine-3-carboxylic acid.

What is the SMILES notation for 2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl-methylamino]-5-[(4-ethylphenyl)sulfonylamino]pyridine-3-carboxylic acid?

The canonical SMILES for 2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl-methylamino]-5-[(4-ethylphenyl)sulfonylamino]pyridine-3-carboxylic acid is CCc1ccc(S(=O)(=O)Nc2cnc(N(C)CCc3c(C)noc3C)c(C(=O)O)c2)cc1.

What is the InChIKey of 2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl-methylamino]-5-[(4-ethylphenyl)sulfonylamino]pyridine-3-carboxylic acid?

The InChIKey is MABXEWBTGLJZPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O5S/c1-5-16-6-8-18(9-7-16)32(29,30)25-17-12-20(22(27)28)21(23-13-17)26(4)11-10-19-14(2)24-31-15(19)3/h6-9,12-13,25H,5,10-11H2,1-4H3,(H,27,28).

What are the key properties of 2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl-methylamino]-5-[(4-ethylphenyl)sulfonylamino]pyridine-3-carboxylic acid?

2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl-methylamino]-5-[(4-ethylphenyl)sulfonylamino]pyridine-3-carboxylic acid has a molecular weight of 458.54 g/mol, XLogP of 3.43, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl-methylamino]-5-[(4-ethylphenyl)sulfonylamino]pyridine-3-carboxylic acid is sourced from PubChem (CID 46292049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).