4-[(1,1-dioxothiolan-3-yl)-methylamino]-2,6-dimethylpyridine-3-carboxylic acid

C13H18N2O4S — CID 81053764

IUPAC4-[(1,1-dioxothiolan-3-yl)-methylamino]-2,6-dimethylpyridine-3-carboxylic acid
SMILESCc1cc(N(C)C2CCS(=O)(=O)C2)c(C(=O)O)c(C)n1
InChIInChI=1S/C13H18N2O4S/c1-8-6-11(12(13(16)17)9(2)14-8)15(3)10-4-5-20(18,19)7-10/h6,10H,4-5,7H2,1-3H3,(H,16,17)
InChIKeyBTKMDRJNWVWTQM-UHFFFAOYSA-N
MW298.36 g/mol
LogP1.02
Rot. Bonds3

About 4-[(1,1-dioxothiolan-3-yl)-methylamino]-2,6-dimethylpyridine-3-carboxylic acid

4-[(1,1-dioxothiolan-3-yl)-methylamino]-2,6-dimethylpyridine-3-carboxylic acid (PubChem CID 81053764) has the molecular formula C13H18N2O4S and a molecular weight of 298.36 g/mol. Its IUPAC name is 4-[(1,1-dioxothiolan-3-yl)-methylamino]-2,6-dimethylpyridine-3-carboxylic acid.

Molecular Properties

Compound Name4-[(1,1-dioxothiolan-3-yl)-methylamino]-2,6-dimethylpyridine-3-carboxylic acid
PubChem CID81053764
Molecular FormulaC13H18N2O4S
Molecular Weight298.36 g/mol
Exact Mass298.10
IUPAC Name4-[(1,1-dioxothiolan-3-yl)-methylamino]-2,6-dimethylpyridine-3-carboxylic acid
SMILESCc1cc(N(C)C2CCS(=O)(=O)C2)c(C(=O)O)c(C)n1
InChIInChI=1S/C13H18N2O4S/c1-8-6-11(12(13(16)17)9(2)14-8)15(3)10-4-5-20(18,19)7-10/h6,10H,4-5,7H2,1-3H3,(H,16,17)
InChIKeyBTKMDRJNWVWTQM-UHFFFAOYSA-N
XLogP1.02
TPSA87.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.36
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[(1,1-dioxothiolan-3-yl)-methylamino]-2,6-dimethylpyridine-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

Related Compounds

2,6-dimethyl-4-[methyl-(4-methylcyclohexyl)amino]pyridine-3-carboxylic acid
CID 81053226
2-N,4-N-bis(1,1-dioxothiolan-3-yl)-2-N,4-N,6-trimethylpyrimidine-2,4-diamine
CID 112921910
2-amino-6-[(1,1-dioxothiolan-3-yl)-methylamino]-3-fluorobenzoic acid
CID 83215739
4-[(1,1-dioxothiolan-3-yl)-methylamino]pyridine-3-carboxylic acid
CID 81232650
1-[4-[2-[(1,1-dioxothiolan-3-yl)-methylamino]-6-methylpyrimidin-4-yl]piperazin-1-yl]ethanone
CID 112914842
2-[(1,1-dioxothiolan-3-yl)-methylamino]-6-methylpyrimidine-4-carbothioamide
CID 107546694
2,6-dimethyl-4-(N,3,5-trimethylanilino)pyridine-3-carboxylic acid
CID 81037179
4-[(1,1-dioxothiolan-3-yl)-methylamino]benzoic acid
CID 43648875
2-[(1,1-dioxothiolan-3-yl)-methylamino]-6-methyl-N,N-dipropylpyrimidine-4-carboxamide
CID 109331431
2-[(1,1-dioxothiolan-3-yl)-methylamino]-6-methyl-N-propylpyrimidine-4-carboxamide
CID 109319105
N-cycloheptyl-2-[(1,1-dioxothiolan-3-yl)-methylamino]-6-methylpyrimidine-4-carboxamide
CID 109331425
4-[azetidin-3-yl(methyl)amino]-2,6-dimethylpyridine-3-carboxamide
CID 81051800

Frequently Asked Questions

What is the IUPAC name of 4-[(1,1-dioxothiolan-3-yl)-methylamino]-2,6-dimethylpyridine-3-carboxylic acid?
The IUPAC name of 4-[(1,1-dioxothiolan-3-yl)-methylamino]-2,6-dimethylpyridine-3-carboxylic acid (CID 81053764) is 4-[(1,1-dioxothiolan-3-yl)-methylamino]-2,6-dimethylpyridine-3-carboxylic acid.
What is the SMILES notation for 4-[(1,1-dioxothiolan-3-yl)-methylamino]-2,6-dimethylpyridine-3-carboxylic acid?
The canonical SMILES for 4-[(1,1-dioxothiolan-3-yl)-methylamino]-2,6-dimethylpyridine-3-carboxylic acid is Cc1cc(N(C)C2CCS(=O)(=O)C2)c(C(=O)O)c(C)n1.
What is the InChIKey of 4-[(1,1-dioxothiolan-3-yl)-methylamino]-2,6-dimethylpyridine-3-carboxylic acid?
The InChIKey is BTKMDRJNWVWTQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4S/c1-8-6-11(12(13(16)17)9(2)14-8)15(3)10-4-5-20(18,19)7-10/h6,10H,4-5,7H2,1-3H3,(H,16,17).
What are the key properties of 4-[(1,1-dioxothiolan-3-yl)-methylamino]-2,6-dimethylpyridine-3-carboxylic acid?
4-[(1,1-dioxothiolan-3-yl)-methylamino]-2,6-dimethylpyridine-3-carboxylic acid has a molecular weight of 298.36 g/mol, XLogP of 1.02, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1,1-dioxothiolan-3-yl)-methylamino]-2,6-dimethylpyridine-3-carboxylic acid is sourced from PubChem (CID 81053764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).