[(2S)-1-(3,4-difluorophenyl)-1-oxopropan-2-yl] 1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carboxylate

C22H20F2N2O5S — CID 27910745

IUPAC[(2S)-1-(3,4-difluorophenyl)-1-oxopropan-2-yl] 1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carboxylate
SMILESC[C@H](OC(=O)C1CCN(C2=NS(=O)(=O)c3ccccc32)CC1)C(=O)c1ccc(F)c(F)c1
InChIInChI=1S/C22H20F2N2O5S/c1-13(20(27)15-6-7-17(23)18(24)12-15)31-22(28)14-8-10-26(11-9-14)21-16-4-2-3-5-19(16)32(29,30)25-21/h2-7,12-14H,8-11H2,1H3/t13-/m0/s1
InChIKeyZYJOCIZRGDDNLN-ZDUSSCGKSA-N
MW462.47 g/mol
LogP2.94
Rot. Bonds4

About [(2S)-1-(3,4-difluorophenyl)-1-oxopropan-2-yl] 1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carboxylate

[(2S)-1-(3,4-difluorophenyl)-1-oxopropan-2-yl] 1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carboxylate (PubChem CID 27910745) has the molecular formula C22H20F2N2O5S and a molecular weight of 462.47 g/mol. Its IUPAC name is [(2S)-1-(3,4-difluorophenyl)-1-oxopropan-2-yl] 1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carboxylate.

Molecular Properties

Compound Name[(2S)-1-(3,4-difluorophenyl)-1-oxopropan-2-yl] 1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carboxylate
PubChem CID27910745
Molecular FormulaC22H20F2N2O5S
Molecular Weight462.47 g/mol
Exact Mass462.11
IUPAC Name[(2S)-1-(3,4-difluorophenyl)-1-oxopropan-2-yl] 1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carboxylate
SMILESC[C@H](OC(=O)C1CCN(C2=NS(=O)(=O)c3ccccc32)CC1)C(=O)c1ccc(F)c(F)c1
InChIInChI=1S/C22H20F2N2O5S/c1-13(20(27)15-6-7-17(23)18(24)12-15)31-22(28)14-8-10-26(11-9-14)21-16-4-2-3-5-19(16)32(29,30)25-21/h2-7,12-14H,8-11H2,1H3/t13-/m0/s1
InChIKeyZYJOCIZRGDDNLN-ZDUSSCGKSA-N
XLogP2.94
TPSA93.11 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.47
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(2S)-1-(3,4-difluorophenyl)-1-oxopropan-2-yl] 1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(3,4-difluorophenyl)-1-oxopropan-2-yl] 1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carboxylate?
The IUPAC name of [(2S)-1-(3,4-difluorophenyl)-1-oxopropan-2-yl] 1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carboxylate (CID 27910745) is [(2S)-1-(3,4-difluorophenyl)-1-oxopropan-2-yl] 1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carboxylate.
What is the SMILES notation for [(2S)-1-(3,4-difluorophenyl)-1-oxopropan-2-yl] 1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carboxylate?
The canonical SMILES for [(2S)-1-(3,4-difluorophenyl)-1-oxopropan-2-yl] 1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carboxylate is C[C@H](OC(=O)C1CCN(C2=NS(=O)(=O)c3ccccc32)CC1)C(=O)c1ccc(F)c(F)c1.
What is the InChIKey of [(2S)-1-(3,4-difluorophenyl)-1-oxopropan-2-yl] 1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carboxylate?
The InChIKey is ZYJOCIZRGDDNLN-ZDUSSCGKSA-N. The full InChI is InChI=1S/C22H20F2N2O5S/c1-13(20(27)15-6-7-17(23)18(24)12-15)31-22(28)14-8-10-26(11-9-14)21-16-4-2-3-5-19(16)32(29,30)25-21/h2-7,12-14H,8-11H2,1H3/t13-/m0/s1.
What are the key properties of [(2S)-1-(3,4-difluorophenyl)-1-oxopropan-2-yl] 1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carboxylate?
[(2S)-1-(3,4-difluorophenyl)-1-oxopropan-2-yl] 1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carboxylate has a molecular weight of 462.47 g/mol, XLogP of 2.94, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(3,4-difluorophenyl)-1-oxopropan-2-yl] 1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carboxylate is sourced from PubChem (CID 27910745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).