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

C21H20N2O5S — CID 47009886

IUPAC(2-acetylphenyl) 1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxylate
SMILESCC(=O)c1ccccc1OC(=O)C1CCCN(C2=NS(=O)(=O)c3ccccc32)C1
InChIInChI=1S/C21H20N2O5S/c1-14(24)16-8-2-4-10-18(16)28-21(25)15-7-6-12-23(13-15)20-17-9-3-5-11-19(17)29(26,27)22-20/h2-5,8-11,15H,6-7,12-13H2,1H3
InChIKeyGRENCIKPJMZAQN-UHFFFAOYSA-N
MW412.47 g/mol
LogP2.66
Rot. Bonds3

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

(2-acetylphenyl) 1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxylate (PubChem CID 47009886) has the molecular formula C21H20N2O5S and a molecular weight of 412.47 g/mol. Its IUPAC name is (2-acetylphenyl) 1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxylate.

Molecular Properties

Compound Name(2-acetylphenyl) 1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxylate
PubChem CID47009886
Molecular FormulaC21H20N2O5S
Molecular Weight412.47 g/mol
Exact Mass412.11
IUPAC Name(2-acetylphenyl) 1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxylate
SMILESCC(=O)c1ccccc1OC(=O)C1CCCN(C2=NS(=O)(=O)c3ccccc32)C1
InChIInChI=1S/C21H20N2O5S/c1-14(24)16-8-2-4-10-18(16)28-21(25)15-7-6-12-23(13-15)20-17-9-3-5-11-19(17)29(26,27)22-20/h2-5,8-11,15H,6-7,12-13H2,1H3
InChIKeyGRENCIKPJMZAQN-UHFFFAOYSA-N
XLogP2.66
TPSA93.11 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.47
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(4-acetylphenyl) (3S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxylate
CID 8646502
2-oxopropyl 1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxylate
CID 55405004
2-methoxyethyl 1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxylate
CID 46544703
(3R)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxylate
CID 7131081
2-acetamidoethyl (3R)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxylate
CID 9110818
[(2S)-1-(dimethylamino)-1-oxopropan-2-yl] (3R)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxylate
CID 8646482
[(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl] (3S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxylate
CID 8646445
(2-methylphenyl)methyl (3S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxylate
CID 8646419
[2-(tert-butylamino)-2-oxoethyl] (3S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxylate
CID 8646334
(3S)-N-cyclopropyl-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxamide
CID 8850280
pyridin-2-ylmethyl (3S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxylate
CID 40645640
[2-oxo-2-(prop-2-ynylamino)ethyl] (3S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxylate
CID 8646479

Frequently Asked Questions

What is the IUPAC name of (2-acetylphenyl) 1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxylate?
The IUPAC name of (2-acetylphenyl) 1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxylate (CID 47009886) is (2-acetylphenyl) 1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxylate.
What is the SMILES notation for (2-acetylphenyl) 1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxylate?
The canonical SMILES for (2-acetylphenyl) 1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxylate is CC(=O)c1ccccc1OC(=O)C1CCCN(C2=NS(=O)(=O)c3ccccc32)C1.
What is the InChIKey of (2-acetylphenyl) 1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxylate?
The InChIKey is GRENCIKPJMZAQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O5S/c1-14(24)16-8-2-4-10-18(16)28-21(25)15-7-6-12-23(13-15)20-17-9-3-5-11-19(17)29(26,27)22-20/h2-5,8-11,15H,6-7,12-13H2,1H3.
What are the key properties of (2-acetylphenyl) 1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxylate?
(2-acetylphenyl) 1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxylate has a molecular weight of 412.47 g/mol, XLogP of 2.66, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-acetylphenyl) 1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxylate is sourced from PubChem (CID 47009886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).