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

C21H24N4O5S — CID 46292042

IUPAC2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl-methylamino]-5-[(4-methylphenyl)sulfonylamino]pyridine-3-carboxylic acid
SMILESCc1ccc(S(=O)(=O)Nc2cnc(N(C)CCc3c(C)noc3C)c(C(=O)O)c2)cc1
InChIInChI=1S/C21H24N4O5S/c1-13-5-7-17(8-6-13)31(28,29)24-16-11-19(21(26)27)20(22-12-16)25(4)10-9-18-14(2)23-30-15(18)3/h5-8,11-12,24H,9-10H2,1-4H3,(H,26,27)
InChIKeyYLHITARHNYFQPE-UHFFFAOYSA-N
MW444.51 g/mol
LogP3.17
Rot. Bonds8

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

2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl-methylamino]-5-[(4-methylphenyl)sulfonylamino]pyridine-3-carboxylic acid (PubChem CID 46292042) has the molecular formula C21H24N4O5S and a molecular weight of 444.51 g/mol. Its IUPAC name is 2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl-methylamino]-5-[(4-methylphenyl)sulfonylamino]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl-methylamino]-5-[(4-methylphenyl)sulfonylamino]pyridine-3-carboxylic acid
PubChem CID46292042
Molecular FormulaC21H24N4O5S
Molecular Weight444.51 g/mol
Exact Mass444.15
IUPAC Name2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl-methylamino]-5-[(4-methylphenyl)sulfonylamino]pyridine-3-carboxylic acid
SMILESCc1ccc(S(=O)(=O)Nc2cnc(N(C)CCc3c(C)noc3C)c(C(=O)O)c2)cc1
InChIInChI=1S/C21H24N4O5S/c1-13-5-7-17(8-6-13)31(28,29)24-16-11-19(21(26)27)20(22-12-16)25(4)10-9-18-14(2)23-30-15(18)3/h5-8,11-12,24H,9-10H2,1-4H3,(H,26,27)
InChIKeyYLHITARHNYFQPE-UHFFFAOYSA-N
XLogP3.17
TPSA125.63 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.51
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl-methylamino]-5-[(4-methylphenyl)sulfonylamino]pyridine-3-carboxylic acid?
The IUPAC name of 2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl-methylamino]-5-[(4-methylphenyl)sulfonylamino]pyridine-3-carboxylic acid (CID 46292042) is 2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl-methylamino]-5-[(4-methylphenyl)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-methylphenyl)sulfonylamino]pyridine-3-carboxylic acid?
The canonical SMILES for 2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl-methylamino]-5-[(4-methylphenyl)sulfonylamino]pyridine-3-carboxylic acid is Cc1ccc(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-methylphenyl)sulfonylamino]pyridine-3-carboxylic acid?
The InChIKey is YLHITARHNYFQPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O5S/c1-13-5-7-17(8-6-13)31(28,29)24-16-11-19(21(26)27)20(22-12-16)25(4)10-9-18-14(2)23-30-15(18)3/h5-8,11-12,24H,9-10H2,1-4H3,(H,26,27).
What are the key properties of 2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl-methylamino]-5-[(4-methylphenyl)sulfonylamino]pyridine-3-carboxylic acid?
2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl-methylamino]-5-[(4-methylphenyl)sulfonylamino]pyridine-3-carboxylic acid has a molecular weight of 444.51 g/mol, XLogP of 3.17, 8 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-methylphenyl)sulfonylamino]pyridine-3-carboxylic acid is sourced from PubChem (CID 46292042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).