2-[1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidin-4-yl]oxyethanamine

C14H19N3O3S — CID 82688769

IUPAC2-[1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidin-4-yl]oxyethanamine
SMILESNCCOC1CCN(C2=NS(=O)(=O)c3ccccc32)CC1
InChIInChI=1S/C14H19N3O3S/c15-7-10-20-11-5-8-17(9-6-11)14-12-3-1-2-4-13(12)21(18,19)16-14/h1-4,11H,5-10,15H2
InChIKeyVWBIYJDOMGHJEC-UHFFFAOYSA-N
MW309.39 g/mol
LogP0.58
Rot. Bonds3

About 2-[1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidin-4-yl]oxyethanamine

2-[1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidin-4-yl]oxyethanamine (PubChem CID 82688769) has the molecular formula C14H19N3O3S and a molecular weight of 309.39 g/mol. Its IUPAC name is 2-[1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidin-4-yl]oxyethanamine.

Molecular Properties

Compound Name2-[1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidin-4-yl]oxyethanamine
PubChem CID82688769
Molecular FormulaC14H19N3O3S
Molecular Weight309.39 g/mol
Exact Mass309.11
IUPAC Name2-[1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidin-4-yl]oxyethanamine
SMILESNCCOC1CCN(C2=NS(=O)(=O)c3ccccc32)CC1
InChIInChI=1S/C14H19N3O3S/c15-7-10-20-11-5-8-17(9-6-11)14-12-3-1-2-4-13(12)21(18,19)16-14/h1-4,11H,5-10,15H2
InChIKeyVWBIYJDOMGHJEC-UHFFFAOYSA-N
XLogP0.58
TPSA84.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.39
LogP ≤ 50.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidin-4-yl]oxyethanamine?
The IUPAC name of 2-[1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidin-4-yl]oxyethanamine (CID 82688769) is 2-[1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidin-4-yl]oxyethanamine.
What is the SMILES notation for 2-[1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidin-4-yl]oxyethanamine?
The canonical SMILES for 2-[1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidin-4-yl]oxyethanamine is NCCOC1CCN(C2=NS(=O)(=O)c3ccccc32)CC1.
What is the InChIKey of 2-[1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidin-4-yl]oxyethanamine?
The InChIKey is VWBIYJDOMGHJEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O3S/c15-7-10-20-11-5-8-17(9-6-11)14-12-3-1-2-4-13(12)21(18,19)16-14/h1-4,11H,5-10,15H2.
What are the key properties of 2-[1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidin-4-yl]oxyethanamine?
2-[1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidin-4-yl]oxyethanamine has a molecular weight of 309.39 g/mol, XLogP of 0.58, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidin-4-yl]oxyethanamine is sourced from PubChem (CID 82688769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).