(2-amino-2-oxo-1-phenylethyl) 1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carboxylate

C21H21N3O5S — CID 43038937

IUPAC(2-amino-2-oxo-1-phenylethyl) 1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carboxylate
SMILESNC(=O)C(OC(=O)C1CCN(C2=NS(=O)(=O)c3ccccc32)CC1)c1ccccc1
InChIInChI=1S/C21H21N3O5S/c22-19(25)18(14-6-2-1-3-7-14)29-21(26)15-10-12-24(13-11-15)20-16-8-4-5-9-17(16)30(27,28)23-20/h1-9,15,18H,10-13H2,(H2,22,25)
InChIKeyXTRMIPWWWGZYOM-UHFFFAOYSA-N
MW427.48 g/mol
LogP1.62
Rot. Bonds4

About (2-amino-2-oxo-1-phenylethyl) 1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carboxylate

(2-amino-2-oxo-1-phenylethyl) 1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carboxylate (PubChem CID 43038937) has the molecular formula C21H21N3O5S and a molecular weight of 427.48 g/mol. Its IUPAC name is (2-amino-2-oxo-1-phenylethyl) 1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carboxylate.

Molecular Properties

Compound Name(2-amino-2-oxo-1-phenylethyl) 1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carboxylate
PubChem CID43038937
Molecular FormulaC21H21N3O5S
Molecular Weight427.48 g/mol
Exact Mass427.12
IUPAC Name(2-amino-2-oxo-1-phenylethyl) 1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carboxylate
SMILESNC(=O)C(OC(=O)C1CCN(C2=NS(=O)(=O)c3ccccc32)CC1)c1ccccc1
InChIInChI=1S/C21H21N3O5S/c22-19(25)18(14-6-2-1-3-7-14)29-21(26)15-10-12-24(13-11-15)20-16-8-4-5-9-17(16)30(27,28)23-20/h1-9,15,18H,10-13H2,(H2,22,25)
InChIKeyXTRMIPWWWGZYOM-UHFFFAOYSA-N
XLogP1.62
TPSA119.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.48
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2-amino-2-oxo-1-phenylethyl) 1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

3-phenylprop-2-enyl 1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carboxylate
CID 71954237
[2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] 1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carboxylate
CID 7428974
(3-methyl-1,2,4-oxadiazol-5-yl)methyl 1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carboxylate
CID 24647834
2-[[1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carbonyl]-methylamino]propanoic acid
CID 119208840
(2-chloro-3-pyridinyl)methyl 1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carboxylate
CID 56528153
N-(2-amino-2-oxo-1-phenylethyl)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxamide
CID 55485639
[(3S,5R)-5-methyl-2-oxooxolan-3-yl] 1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carboxylate
CID 8505696
[2-(5-chlorothiophen-2-yl)-2-oxoethyl] 1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carboxylate
CID 42447761
(2-methyl-1,3-thiazol-4-yl)methyl 1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carboxylate
CID 7683767
N-[(3-chlorophenyl)-phenylmethyl]-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carboxamide
CID 55804404
N-cyclopentyl-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carboxamide
CID 8002141
3-[[1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carbonyl]amino]propanoic acid
CID 119176968

Frequently Asked Questions

What is the IUPAC name of (2-amino-2-oxo-1-phenylethyl) 1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carboxylate?
The IUPAC name of (2-amino-2-oxo-1-phenylethyl) 1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carboxylate (CID 43038937) is (2-amino-2-oxo-1-phenylethyl) 1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carboxylate.
What is the SMILES notation for (2-amino-2-oxo-1-phenylethyl) 1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carboxylate?
The canonical SMILES for (2-amino-2-oxo-1-phenylethyl) 1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carboxylate is NC(=O)C(OC(=O)C1CCN(C2=NS(=O)(=O)c3ccccc32)CC1)c1ccccc1.
What is the InChIKey of (2-amino-2-oxo-1-phenylethyl) 1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carboxylate?
The InChIKey is XTRMIPWWWGZYOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O5S/c22-19(25)18(14-6-2-1-3-7-14)29-21(26)15-10-12-24(13-11-15)20-16-8-4-5-9-17(16)30(27,28)23-20/h1-9,15,18H,10-13H2,(H2,22,25).
What are the key properties of (2-amino-2-oxo-1-phenylethyl) 1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carboxylate?
(2-amino-2-oxo-1-phenylethyl) 1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carboxylate has a molecular weight of 427.48 g/mol, XLogP of 1.62, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-2-oxo-1-phenylethyl) 1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carboxylate is sourced from PubChem (CID 43038937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).