[2-(2,5-difluorophenyl)-2-oxoethyl] 1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxylate

C21H18F2N2O5S — CID 46610072

IUPAC[2-(2,5-difluorophenyl)-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)c1cc(F)ccc1F
InChIInChI=1S/C21H18F2N2O5S/c22-14-7-8-17(23)16(10-14)18(26)12-30-21(27)13-4-3-9-25(11-13)20-15-5-1-2-6-19(15)31(28,29)24-20/h1-2,5-8,10,13H,3-4,9,11-12H2
InChIKeyHGZQVMCWRJBWMC-UHFFFAOYSA-N
MW448.45 g/mol
LogP2.55
Rot. Bonds4

About [2-(2,5-difluorophenyl)-2-oxoethyl] 1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxylate

[2-(2,5-difluorophenyl)-2-oxoethyl] 1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxylate (PubChem CID 46610072) has the molecular formula C21H18F2N2O5S and a molecular weight of 448.45 g/mol. Its IUPAC name is [2-(2,5-difluorophenyl)-2-oxoethyl] 1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxylate.

Molecular Properties

Compound Name[2-(2,5-difluorophenyl)-2-oxoethyl] 1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxylate
PubChem CID46610072
Molecular FormulaC21H18F2N2O5S
Molecular Weight448.45 g/mol
Exact Mass448.09
IUPAC Name[2-(2,5-difluorophenyl)-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)c1cc(F)ccc1F
InChIInChI=1S/C21H18F2N2O5S/c22-14-7-8-17(23)16(10-14)18(26)12-30-21(27)13-4-3-9-25(11-13)20-15-5-1-2-6-19(15)31(28,29)24-20/h1-2,5-8,10,13H,3-4,9,11-12H2
InChIKeyHGZQVMCWRJBWMC-UHFFFAOYSA-N
XLogP2.55
TPSA93.11 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.45
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-(2,5-difluorophenyl)-2-oxoethyl] 1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxylate?
The IUPAC name of [2-(2,5-difluorophenyl)-2-oxoethyl] 1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxylate (CID 46610072) is [2-(2,5-difluorophenyl)-2-oxoethyl] 1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxylate.
What is the SMILES notation for [2-(2,5-difluorophenyl)-2-oxoethyl] 1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxylate?
The canonical SMILES for [2-(2,5-difluorophenyl)-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)c1cc(F)ccc1F.
What is the InChIKey of [2-(2,5-difluorophenyl)-2-oxoethyl] 1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxylate?
The InChIKey is HGZQVMCWRJBWMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F2N2O5S/c22-14-7-8-17(23)16(10-14)18(26)12-30-21(27)13-4-3-9-25(11-13)20-15-5-1-2-6-19(15)31(28,29)24-20/h1-2,5-8,10,13H,3-4,9,11-12H2.
What are the key properties of [2-(2,5-difluorophenyl)-2-oxoethyl] 1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxylate?
[2-(2,5-difluorophenyl)-2-oxoethyl] 1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxylate has a molecular weight of 448.45 g/mol, XLogP of 2.55, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,5-difluorophenyl)-2-oxoethyl] 1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxylate is sourced from PubChem (CID 46610072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).