2-[[4-[2-(5-oxo-4H-1,2,4-thiadiazol-3-yl)phenyl]phenyl]methyl-propylamino]pyridine-3-carboxylic acid

C24H22N4O3S — CID 135890950

IUPAC2-[[4-[2-(5-oxo-4H-1,2,4-thiadiazol-3-yl)phenyl]phenyl]methyl-propylamino]pyridine-3-carboxylic acid
SMILESCCCN(Cc1ccc(-c2ccccc2-c2nsc(=O)[nH]2)cc1)c1ncccc1C(=O)O
InChIInChI=1S/C24H22N4O3S/c1-2-14-28(22-20(23(29)30)8-5-13-25-22)15-16-9-11-17(12-10-16)18-6-3-4-7-19(18)21-26-24(31)32-27-21/h3-13H,2,14-15H2,1H3,(H,29,30)(H,26,27,31)
InChIKeyYEEFUFBVKHVAMW-UHFFFAOYSA-N
MW446.53 g/mol
LogP4.68
Rot. Bonds8

About 2-[[4-[2-(5-oxo-4H-1,2,4-thiadiazol-3-yl)phenyl]phenyl]methyl-propylamino]pyridine-3-carboxylic acid

2-[[4-[2-(5-oxo-4H-1,2,4-thiadiazol-3-yl)phenyl]phenyl]methyl-propylamino]pyridine-3-carboxylic acid (PubChem CID 135890950) has the molecular formula C24H22N4O3S and a molecular weight of 446.53 g/mol. Its IUPAC name is 2-[[4-[2-(5-oxo-4H-1,2,4-thiadiazol-3-yl)phenyl]phenyl]methyl-propylamino]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[[4-[2-(5-oxo-4H-1,2,4-thiadiazol-3-yl)phenyl]phenyl]methyl-propylamino]pyridine-3-carboxylic acid
PubChem CID135890950
Molecular FormulaC24H22N4O3S
Molecular Weight446.53 g/mol
Exact Mass446.14
IUPAC Name2-[[4-[2-(5-oxo-4H-1,2,4-thiadiazol-3-yl)phenyl]phenyl]methyl-propylamino]pyridine-3-carboxylic acid
SMILESCCCN(Cc1ccc(-c2ccccc2-c2nsc(=O)[nH]2)cc1)c1ncccc1C(=O)O
InChIInChI=1S/C24H22N4O3S/c1-2-14-28(22-20(23(29)30)8-5-13-25-22)15-16-9-11-17(12-10-16)18-6-3-4-7-19(18)21-26-24(31)32-27-21/h3-13H,2,14-15H2,1H3,(H,29,30)(H,26,27,31)
InChIKeyYEEFUFBVKHVAMW-UHFFFAOYSA-N
XLogP4.68
TPSA99.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.53
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-(5-oxo-4H-1,2,4-thiadiazol-3-yl)phenyl]phenyl]methyl-propylamino]pyridine-3-carboxylic acid?
The IUPAC name of 2-[[4-[2-(5-oxo-4H-1,2,4-thiadiazol-3-yl)phenyl]phenyl]methyl-propylamino]pyridine-3-carboxylic acid (CID 135890950) is 2-[[4-[2-(5-oxo-4H-1,2,4-thiadiazol-3-yl)phenyl]phenyl]methyl-propylamino]pyridine-3-carboxylic acid.
What is the SMILES notation for 2-[[4-[2-(5-oxo-4H-1,2,4-thiadiazol-3-yl)phenyl]phenyl]methyl-propylamino]pyridine-3-carboxylic acid?
The canonical SMILES for 2-[[4-[2-(5-oxo-4H-1,2,4-thiadiazol-3-yl)phenyl]phenyl]methyl-propylamino]pyridine-3-carboxylic acid is CCCN(Cc1ccc(-c2ccccc2-c2nsc(=O)[nH]2)cc1)c1ncccc1C(=O)O.
What is the InChIKey of 2-[[4-[2-(5-oxo-4H-1,2,4-thiadiazol-3-yl)phenyl]phenyl]methyl-propylamino]pyridine-3-carboxylic acid?
The InChIKey is YEEFUFBVKHVAMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4O3S/c1-2-14-28(22-20(23(29)30)8-5-13-25-22)15-16-9-11-17(12-10-16)18-6-3-4-7-19(18)21-26-24(31)32-27-21/h3-13H,2,14-15H2,1H3,(H,29,30)(H,26,27,31).
What are the key properties of 2-[[4-[2-(5-oxo-4H-1,2,4-thiadiazol-3-yl)phenyl]phenyl]methyl-propylamino]pyridine-3-carboxylic acid?
2-[[4-[2-(5-oxo-4H-1,2,4-thiadiazol-3-yl)phenyl]phenyl]methyl-propylamino]pyridine-3-carboxylic acid has a molecular weight of 446.53 g/mol, XLogP of 4.68, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[2-(5-oxo-4H-1,2,4-thiadiazol-3-yl)phenyl]phenyl]methyl-propylamino]pyridine-3-carboxylic acid is sourced from PubChem (CID 135890950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).