2-[[(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxymethyl]piperidin-1-yl]-hydroxymethyl]benzene-1,4-diol

C20H24N4O6S — CID 130368536

IUPAC2-[[(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxymethyl]piperidin-1-yl]-hydroxymethyl]benzene-1,4-diol
SMILESNC1=NS(=O)(=O)Nc2cccc(OC[C@H]3CCCCN3C(O)c3cc(O)ccc3O)c21
InChIInChI=1S/C20H24N4O6S/c21-19-18-15(22-31(28,29)23-19)5-3-6-17(18)30-11-12-4-1-2-9-24(12)20(27)14-10-13(25)7-8-16(14)26/h3,5-8,10,12,20,22,25-27H,1-2,4,9,11H2,(H2,21,23)/t12-,20?/m1/s1
InChIKeyDGFHVVVJZDUELY-ZRIYNBNISA-N
MW448.50 g/mol
LogP1.40
Rot. Bonds5

About 2-[[(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxymethyl]piperidin-1-yl]-hydroxymethyl]benzene-1,4-diol

2-[[(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxymethyl]piperidin-1-yl]-hydroxymethyl]benzene-1,4-diol (PubChem CID 130368536) has the molecular formula C20H24N4O6S and a molecular weight of 448.50 g/mol. Its IUPAC name is 2-[[(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxymethyl]piperidin-1-yl]-hydroxymethyl]benzene-1,4-diol.

Molecular Properties

Compound Name2-[[(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxymethyl]piperidin-1-yl]-hydroxymethyl]benzene-1,4-diol
PubChem CID130368536
Molecular FormulaC20H24N4O6S
Molecular Weight448.50 g/mol
Exact Mass448.14
IUPAC Name2-[[(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxymethyl]piperidin-1-yl]-hydroxymethyl]benzene-1,4-diol
SMILESNC1=NS(=O)(=O)Nc2cccc(OC[C@H]3CCCCN3C(O)c3cc(O)ccc3O)c21
InChIInChI=1S/C20H24N4O6S/c21-19-18-15(22-31(28,29)23-19)5-3-6-17(18)30-11-12-4-1-2-9-24(12)20(27)14-10-13(25)7-8-16(14)26/h3,5-8,10,12,20,22,25-27H,1-2,4,9,11H2,(H2,21,23)/t12-,20?/m1/s1
InChIKeyDGFHVVVJZDUELY-ZRIYNBNISA-N
XLogP1.40
TPSA157.71 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.50
LogP ≤ 51.40
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

Analyze 2-[[(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxymethyl]piperidin-1-yl]-hydroxymethyl]benzene-1,4-diol 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-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxymethyl]piperidin-1-yl]-cyclobutylmethanone
CID 123232040
1-[2-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxymethyl]pyrrolidin-1-yl]-2-methylpropan-1-one
CID 66747082
[3-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxymethyl]piperidin-1-yl]-(2-hydroxyphenyl)methanone
CID 123481563
[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxymethyl]piperidin-1-yl]-cyclohexylmethanone
CID 73213587
3-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxymethyl]piperidine-1-carboxylic acid
CID 175335250
1-[(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxymethyl]piperidin-1-yl]-3-pyridin-4-ylpropan-1-one
CID 73213803
[3-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxymethyl]piperidin-1-yl]-(4-fluorophenyl)methanone
CID 123305872
(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxymethyl]-N-(pyridin-4-ylmethyl)piperidine-1-carboxamide
CID 73213807
1-[3-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxymethyl]piperidin-1-yl]-2-cyclopropylethanone
CID 123292109
1-[(2R)-2-[2-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxy]ethyl]pyrrolidin-1-yl]ethanone
CID 129288165
[3-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxymethyl]piperidin-1-yl]-pyrimidin-5-ylmethanone
CID 123178809
[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxymethyl]piperidin-1-yl]-(2-methyl-4-pyridinyl)methanone
CID 73213660

Frequently Asked Questions

What is the IUPAC name of 2-[[(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxymethyl]piperidin-1-yl]-hydroxymethyl]benzene-1,4-diol?
The IUPAC name of 2-[[(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxymethyl]piperidin-1-yl]-hydroxymethyl]benzene-1,4-diol (CID 130368536) is 2-[[(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxymethyl]piperidin-1-yl]-hydroxymethyl]benzene-1,4-diol.
What is the SMILES notation for 2-[[(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxymethyl]piperidin-1-yl]-hydroxymethyl]benzene-1,4-diol?
The canonical SMILES for 2-[[(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxymethyl]piperidin-1-yl]-hydroxymethyl]benzene-1,4-diol is NC1=NS(=O)(=O)Nc2cccc(OC[C@H]3CCCCN3C(O)c3cc(O)ccc3O)c21.
What is the InChIKey of 2-[[(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxymethyl]piperidin-1-yl]-hydroxymethyl]benzene-1,4-diol?
The InChIKey is DGFHVVVJZDUELY-ZRIYNBNISA-N. The full InChI is InChI=1S/C20H24N4O6S/c21-19-18-15(22-31(28,29)23-19)5-3-6-17(18)30-11-12-4-1-2-9-24(12)20(27)14-10-13(25)7-8-16(14)26/h3,5-8,10,12,20,22,25-27H,1-2,4,9,11H2,(H2,21,23)/t12-,20?/m1/s1.
What are the key properties of 2-[[(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxymethyl]piperidin-1-yl]-hydroxymethyl]benzene-1,4-diol?
2-[[(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxymethyl]piperidin-1-yl]-hydroxymethyl]benzene-1,4-diol has a molecular weight of 448.50 g/mol, XLogP of 1.40, 5 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2R)-2-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxymethyl]piperidin-1-yl]-hydroxymethyl]benzene-1,4-diol is sourced from PubChem (CID 130368536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).