4-[[(1,1-dioxothian-4-yl)amino]methyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol

C13H20N2O4S — CID 116686278

IUPAC4-[[(1,1-dioxothian-4-yl)amino]methyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol
SMILESCc1ncc(CO)c(CNC2CCS(=O)(=O)CC2)c1O
InChIInChI=1S/C13H20N2O4S/c1-9-13(17)12(10(8-16)6-14-9)7-15-11-2-4-20(18,19)5-3-11/h6,11,15-17H,2-5,7-8H2,1H3
InChIKeyBDKCNLQYLOYDHR-UHFFFAOYSA-N
MW300.38 g/mol
LogP0.25
Rot. Bonds4

About 4-[[(1,1-dioxothian-4-yl)amino]methyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol

4-[[(1,1-dioxothian-4-yl)amino]methyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol (PubChem CID 116686278) has the molecular formula C13H20N2O4S and a molecular weight of 300.38 g/mol. Its IUPAC name is 4-[[(1,1-dioxothian-4-yl)amino]methyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol.

Molecular Properties

Compound Name4-[[(1,1-dioxothian-4-yl)amino]methyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol
PubChem CID116686278
Molecular FormulaC13H20N2O4S
Molecular Weight300.38 g/mol
Exact Mass300.11
IUPAC Name4-[[(1,1-dioxothian-4-yl)amino]methyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol
SMILESCc1ncc(CO)c(CNC2CCS(=O)(=O)CC2)c1O
InChIInChI=1S/C13H20N2O4S/c1-9-13(17)12(10(8-16)6-14-9)7-15-11-2-4-20(18,19)5-3-11/h6,11,15-17H,2-5,7-8H2,1H3
InChIKeyBDKCNLQYLOYDHR-UHFFFAOYSA-N
XLogP0.25
TPSA99.52 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 50.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 4-[[(1,1-dioxothian-4-yl)amino]methyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol 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

5-(hydroxymethyl)-2-methyl-4-[[(3-methylcyclopentyl)amino]methyl]pyridin-3-ol
CID 114543927
4-[[(2-hydroxycyclohexyl)amino]methyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol
CID 116686378
ethane;5-(hydroxymethyl)-2-methyl-4-(methylaminomethyl)pyridin-3-ol
CID 144604155
5-(hydroxymethyl)-4-[(methoxyamino)methyl]-2-methylpyridin-3-ol
CID 116686483
4-[(2-hydroxyethylamino)methyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol
CID 54137000
2-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylamino]-2-methylpropanamide
CID 116686347
2-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylamino]-2-(hydroxymethyl)propane-1,3-diol
CID 107850733
4-[(dimethylsulfamoylamino)methyl]-3-hydroxy-5-(hydroxymethyl)-2-methylpyridine
CID 5220876
1,1-dioxo-N-[(2,4,6-trimethylphenyl)methyl]thian-4-amine
CID 43614931
4-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methoxymethyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol;hydrochloride
CID 171380537
N-[(2-methyl-1,3-thiazol-5-yl)methyl]-1,1-dioxothian-4-amine
CID 60941990
1,1-dioxo-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]thian-4-amine
CID 43614829

Frequently Asked Questions

What is the IUPAC name of 4-[[(1,1-dioxothian-4-yl)amino]methyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol?
The IUPAC name of 4-[[(1,1-dioxothian-4-yl)amino]methyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol (CID 116686278) is 4-[[(1,1-dioxothian-4-yl)amino]methyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol.
What is the SMILES notation for 4-[[(1,1-dioxothian-4-yl)amino]methyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol?
The canonical SMILES for 4-[[(1,1-dioxothian-4-yl)amino]methyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol is Cc1ncc(CO)c(CNC2CCS(=O)(=O)CC2)c1O.
What is the InChIKey of 4-[[(1,1-dioxothian-4-yl)amino]methyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol?
The InChIKey is BDKCNLQYLOYDHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O4S/c1-9-13(17)12(10(8-16)6-14-9)7-15-11-2-4-20(18,19)5-3-11/h6,11,15-17H,2-5,7-8H2,1H3.
What are the key properties of 4-[[(1,1-dioxothian-4-yl)amino]methyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol?
4-[[(1,1-dioxothian-4-yl)amino]methyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol has a molecular weight of 300.38 g/mol, XLogP of 0.25, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1,1-dioxothian-4-yl)amino]methyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol is sourced from PubChem (CID 116686278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).