5-(oxan-4-yloxy)-2-oxo-1H-2λ4,1,3-benzothiadiazin-4-amine

C12H15N3O3S — CID 139304059

IUPAC5-(oxan-4-yloxy)-2-oxo-1H-2λ4,1,3-benzothiadiazin-4-amine
SMILESNC1=NS(=O)Nc2cccc(OC3CCOCC3)c21
InChIInChI=1S/C12H15N3O3S/c13-12-11-9(14-19(16)15-12)2-1-3-10(11)18-8-4-6-17-7-5-8/h1-3,8,14H,4-7H2,(H2,13,15)
InChIKeyWUYIUDIGMNSGRT-UHFFFAOYSA-N
MW281.34 g/mol
LogP0.95
Rot. Bonds2

About 5-(oxan-4-yloxy)-2-oxo-1H-2λ4,1,3-benzothiadiazin-4-amine

5-(oxan-4-yloxy)-2-oxo-1H-2λ4,1,3-benzothiadiazin-4-amine (PubChem CID 139304059) has the molecular formula C12H15N3O3S and a molecular weight of 281.34 g/mol. Its IUPAC name is 5-(oxan-4-yloxy)-2-oxo-1H-2λ4,1,3-benzothiadiazin-4-amine.

Molecular Properties

Compound Name5-(oxan-4-yloxy)-2-oxo-1H-2λ4,1,3-benzothiadiazin-4-amine
PubChem CID139304059
Molecular FormulaC12H15N3O3S
Molecular Weight281.34 g/mol
Exact Mass281.08
IUPAC Name5-(oxan-4-yloxy)-2-oxo-1H-2λ4,1,3-benzothiadiazin-4-amine
SMILESNC1=NS(=O)Nc2cccc(OC3CCOCC3)c21
InChIInChI=1S/C12H15N3O3S/c13-12-11-9(14-19(16)15-12)2-1-3-10(11)18-8-4-6-17-7-5-8/h1-3,8,14H,4-7H2,(H2,13,15)
InChIKeyWUYIUDIGMNSGRT-UHFFFAOYSA-N
XLogP0.95
TPSA85.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.34
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(oxan-4-yloxy)-2-oxo-1H-2λ4,1,3-benzothiadiazin-4-amine?
The IUPAC name of 5-(oxan-4-yloxy)-2-oxo-1H-2λ4,1,3-benzothiadiazin-4-amine (CID 139304059) is 5-(oxan-4-yloxy)-2-oxo-1H-2λ4,1,3-benzothiadiazin-4-amine.
What is the SMILES notation for 5-(oxan-4-yloxy)-2-oxo-1H-2λ4,1,3-benzothiadiazin-4-amine?
The canonical SMILES for 5-(oxan-4-yloxy)-2-oxo-1H-2λ4,1,3-benzothiadiazin-4-amine is NC1=NS(=O)Nc2cccc(OC3CCOCC3)c21.
What is the InChIKey of 5-(oxan-4-yloxy)-2-oxo-1H-2λ4,1,3-benzothiadiazin-4-amine?
The InChIKey is WUYIUDIGMNSGRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O3S/c13-12-11-9(14-19(16)15-12)2-1-3-10(11)18-8-4-6-17-7-5-8/h1-3,8,14H,4-7H2,(H2,13,15).
What are the key properties of 5-(oxan-4-yloxy)-2-oxo-1H-2λ4,1,3-benzothiadiazin-4-amine?
5-(oxan-4-yloxy)-2-oxo-1H-2λ4,1,3-benzothiadiazin-4-amine has a molecular weight of 281.34 g/mol, XLogP of 0.95, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(oxan-4-yloxy)-2-oxo-1H-2λ4,1,3-benzothiadiazin-4-amine is sourced from PubChem (CID 139304059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).