[2-(4-fluorophenyl)-2-oxoethyl] 1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxylate

C21H19FN2O5S — CID 46610045

IUPAC[2-(4-fluorophenyl)-2-oxoethyl] 1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxylate
SMILESO=C(COC(=O)C1CCCN(C2=NS(=O)(=O)c3ccccc32)C1)c1ccc(F)cc1
InChIInChI=1S/C21H19FN2O5S/c22-16-9-7-14(8-10-16)18(25)13-29-21(26)15-4-3-11-24(12-15)20-17-5-1-2-6-19(17)30(27,28)23-20/h1-2,5-10,15H,3-4,11-13H2
InChIKeyXDAFXMZMVSFKEQ-UHFFFAOYSA-N
MW430.46 g/mol
LogP2.41
Rot. Bonds4

About [2-(4-fluorophenyl)-2-oxoethyl] 1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxylate

[2-(4-fluorophenyl)-2-oxoethyl] 1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxylate (PubChem CID 46610045) has the molecular formula C21H19FN2O5S and a molecular weight of 430.46 g/mol. Its IUPAC name is [2-(4-fluorophenyl)-2-oxoethyl] 1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxylate.

Molecular Properties

Compound Name[2-(4-fluorophenyl)-2-oxoethyl] 1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxylate
PubChem CID46610045
Molecular FormulaC21H19FN2O5S
Molecular Weight430.46 g/mol
Exact Mass430.10
IUPAC Name[2-(4-fluorophenyl)-2-oxoethyl] 1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxylate
SMILESO=C(COC(=O)C1CCCN(C2=NS(=O)(=O)c3ccccc32)C1)c1ccc(F)cc1
InChIInChI=1S/C21H19FN2O5S/c22-16-9-7-14(8-10-16)18(25)13-29-21(26)15-4-3-11-24(12-15)20-17-5-1-2-6-19(17)30(27,28)23-20/h1-2,5-10,15H,3-4,11-13H2
InChIKeyXDAFXMZMVSFKEQ-UHFFFAOYSA-N
XLogP2.41
TPSA93.11 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.46
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-(4-fluorophenyl)-2-oxoethyl] 1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxylate?
The IUPAC name of [2-(4-fluorophenyl)-2-oxoethyl] 1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxylate (CID 46610045) is [2-(4-fluorophenyl)-2-oxoethyl] 1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxylate.
What is the SMILES notation for [2-(4-fluorophenyl)-2-oxoethyl] 1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxylate?
The canonical SMILES for [2-(4-fluorophenyl)-2-oxoethyl] 1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxylate is O=C(COC(=O)C1CCCN(C2=NS(=O)(=O)c3ccccc32)C1)c1ccc(F)cc1.
What is the InChIKey of [2-(4-fluorophenyl)-2-oxoethyl] 1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxylate?
The InChIKey is XDAFXMZMVSFKEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN2O5S/c22-16-9-7-14(8-10-16)18(25)13-29-21(26)15-4-3-11-24(12-15)20-17-5-1-2-6-19(17)30(27,28)23-20/h1-2,5-10,15H,3-4,11-13H2.
What are the key properties of [2-(4-fluorophenyl)-2-oxoethyl] 1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxylate?
[2-(4-fluorophenyl)-2-oxoethyl] 1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxylate has a molecular weight of 430.46 g/mol, XLogP of 2.41, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-fluorophenyl)-2-oxoethyl] 1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxylate is sourced from PubChem (CID 46610045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).