ethyl 1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carboxylate

C15H18N2O4S — CID 594048

IUPACethyl 1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C2=NS(=O)(=O)c3ccccc32)CC1
InChIInChI=1S/C15H18N2O4S/c1-2-21-15(18)11-7-9-17(10-8-11)14-12-5-3-4-6-13(12)22(19,20)16-14/h3-6,11H,2,7-10H2,1H3
InChIKeyIXQYLXWVHWRYMB-UHFFFAOYSA-N
MW322.39 g/mol
LogP1.41
Rot. Bonds2

About ethyl 1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carboxylate

ethyl 1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carboxylate (PubChem CID 594048) has the molecular formula C15H18N2O4S and a molecular weight of 322.39 g/mol. Its IUPAC name is ethyl 1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carboxylate
PubChem CID594048
Molecular FormulaC15H18N2O4S
Molecular Weight322.39 g/mol
Exact Mass322.10
IUPAC Nameethyl 1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C2=NS(=O)(=O)c3ccccc32)CC1
InChIInChI=1S/C15H18N2O4S/c1-2-21-15(18)11-7-9-17(10-8-11)14-12-5-3-4-6-13(12)22(19,20)16-14/h3-6,11H,2,7-10H2,1H3
InChIKeyIXQYLXWVHWRYMB-UHFFFAOYSA-N
XLogP1.41
TPSA76.04 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.39
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carboxylate?
The IUPAC name of ethyl 1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carboxylate (CID 594048) is ethyl 1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carboxylate is CCOC(=O)C1CCN(C2=NS(=O)(=O)c3ccccc32)CC1.
What is the InChIKey of ethyl 1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carboxylate?
The InChIKey is IXQYLXWVHWRYMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O4S/c1-2-21-15(18)11-7-9-17(10-8-11)14-12-5-3-4-6-13(12)22(19,20)16-14/h3-6,11H,2,7-10H2,1H3.
What are the key properties of ethyl 1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carboxylate?
ethyl 1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carboxylate has a molecular weight of 322.39 g/mol, XLogP of 1.41, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carboxylate is sourced from PubChem (CID 594048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).