2-methoxyethyl 1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxylate

C16H20N2O5S — CID 46544703

IUPAC2-methoxyethyl 1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxylate
SMILESCOCCOC(=O)C1CCCN(C2=NS(=O)(=O)c3ccccc32)C1
InChIInChI=1S/C16H20N2O5S/c1-22-9-10-23-16(19)12-5-4-8-18(11-12)15-13-6-2-3-7-14(13)24(20,21)17-15/h2-3,6-7,12H,4-5,8-11H2,1H3
InChIKeyKSFFSMOAQOGVFE-UHFFFAOYSA-N
MW352.41 g/mol
LogP1.04
Rot. Bonds4

About 2-methoxyethyl 1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxylate

2-methoxyethyl 1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxylate (PubChem CID 46544703) has the molecular formula C16H20N2O5S and a molecular weight of 352.41 g/mol. Its IUPAC name is 2-methoxyethyl 1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxylate.

Molecular Properties

Compound Name2-methoxyethyl 1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxylate
PubChem CID46544703
Molecular FormulaC16H20N2O5S
Molecular Weight352.41 g/mol
Exact Mass352.11
IUPAC Name2-methoxyethyl 1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxylate
SMILESCOCCOC(=O)C1CCCN(C2=NS(=O)(=O)c3ccccc32)C1
InChIInChI=1S/C16H20N2O5S/c1-22-9-10-23-16(19)12-5-4-8-18(11-12)15-13-6-2-3-7-14(13)24(20,21)17-15/h2-3,6-7,12H,4-5,8-11H2,1H3
InChIKeyKSFFSMOAQOGVFE-UHFFFAOYSA-N
XLogP1.04
TPSA85.27 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.41
LogP ≤ 51.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-oxopropyl 1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxylate
CID 55405004
2-acetamidoethyl (3R)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxylate
CID 9110818
(2-methylphenyl)methyl (3S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxylate
CID 8646419
[2-oxo-2-(prop-2-ynylamino)ethyl] (3S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxylate
CID 8646479
[2-(tert-butylamino)-2-oxoethyl] (3S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxylate
CID 8646334
pyridin-2-ylmethyl (3S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxylate
CID 40645640
(2,5-dimethylphenyl)methyl 1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxylate
CID 46610148
(3R)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxylate
CID 7131081
(4-acetylphenyl) (3S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxylate
CID 8646502
(2-acetylphenyl) 1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxylate
CID 47009886
(1-propyltetrazol-5-yl)methyl (3R)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxylate
CID 39968857
[(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl] (3S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxylate
CID 8646445

Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl 1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxylate?
The IUPAC name of 2-methoxyethyl 1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxylate (CID 46544703) is 2-methoxyethyl 1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxylate.
What is the SMILES notation for 2-methoxyethyl 1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxylate?
The canonical SMILES for 2-methoxyethyl 1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxylate is COCCOC(=O)C1CCCN(C2=NS(=O)(=O)c3ccccc32)C1.
What is the InChIKey of 2-methoxyethyl 1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxylate?
The InChIKey is KSFFSMOAQOGVFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O5S/c1-22-9-10-23-16(19)12-5-4-8-18(11-12)15-13-6-2-3-7-14(13)24(20,21)17-15/h2-3,6-7,12H,4-5,8-11H2,1H3.
What are the key properties of 2-methoxyethyl 1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxylate?
2-methoxyethyl 1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxylate has a molecular weight of 352.41 g/mol, XLogP of 1.04, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl 1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxylate is sourced from PubChem (CID 46544703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).