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

C23H23N3O6S — CID 42986921

IUPAC[2-(2-acetylanilino)-2-oxoethyl] 1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carboxylate
SMILESCC(=O)c1ccccc1NC(=O)COC(=O)C1CCN(C2=NS(=O)(=O)c3ccccc32)CC1
InChIInChI=1S/C23H23N3O6S/c1-15(27)17-6-2-4-8-19(17)24-21(28)14-32-23(29)16-10-12-26(13-11-16)22-18-7-3-5-9-20(18)33(30,31)25-22/h2-9,16H,10-14H2,1H3,(H,24,28)
InChIKeyKNOYMYFCGDDHLI-UHFFFAOYSA-N
MW469.52 g/mol
LogP2.23
Rot. Bonds5

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

[2-(2-acetylanilino)-2-oxoethyl] 1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carboxylate (PubChem CID 42986921) has the molecular formula C23H23N3O6S and a molecular weight of 469.52 g/mol. Its IUPAC name is [2-(2-acetylanilino)-2-oxoethyl] 1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carboxylate.

Molecular Properties

Compound Name[2-(2-acetylanilino)-2-oxoethyl] 1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carboxylate
PubChem CID42986921
Molecular FormulaC23H23N3O6S
Molecular Weight469.52 g/mol
Exact Mass469.13
IUPAC Name[2-(2-acetylanilino)-2-oxoethyl] 1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carboxylate
SMILESCC(=O)c1ccccc1NC(=O)COC(=O)C1CCN(C2=NS(=O)(=O)c3ccccc32)CC1
InChIInChI=1S/C23H23N3O6S/c1-15(27)17-6-2-4-8-19(17)24-21(28)14-32-23(29)16-10-12-26(13-11-16)22-18-7-3-5-9-20(18)33(30,31)25-22/h2-9,16H,10-14H2,1H3,(H,24,28)
InChIKeyKNOYMYFCGDDHLI-UHFFFAOYSA-N
XLogP2.23
TPSA122.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.52
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [2-(2-acetylanilino)-2-oxoethyl] 1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carboxylate with MolForge

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Related Compounds

[2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] 1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carboxylate
CID 7428974
[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carboxylate
CID 42447697
(3-methyl-1,2,4-oxadiazol-5-yl)methyl 1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carboxylate
CID 24647834
3-phenylprop-2-enyl 1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carboxylate
CID 71954237
[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
2-oxopropyl 1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxylate
CID 55405004
3-(ethylcarbamoylamino)propyl 1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carboxylate
CID 56583711
[2-(tert-butylamino)-2-oxoethyl] (3S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxylate
CID 8646334
N-(2-chlorophenyl)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carboxamide
CID 26574894
(2-chloro-3-pyridinyl)methyl 1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carboxylate
CID 56528153
[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-(2-acetylanilino)-2-oxoethyl] 1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carboxylate?
The IUPAC name of [2-(2-acetylanilino)-2-oxoethyl] 1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carboxylate (CID 42986921) is [2-(2-acetylanilino)-2-oxoethyl] 1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carboxylate.
What is the SMILES notation for [2-(2-acetylanilino)-2-oxoethyl] 1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carboxylate?
The canonical SMILES for [2-(2-acetylanilino)-2-oxoethyl] 1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carboxylate is CC(=O)c1ccccc1NC(=O)COC(=O)C1CCN(C2=NS(=O)(=O)c3ccccc32)CC1.
What is the InChIKey of [2-(2-acetylanilino)-2-oxoethyl] 1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carboxylate?
The InChIKey is KNOYMYFCGDDHLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O6S/c1-15(27)17-6-2-4-8-19(17)24-21(28)14-32-23(29)16-10-12-26(13-11-16)22-18-7-3-5-9-20(18)33(30,31)25-22/h2-9,16H,10-14H2,1H3,(H,24,28).
What are the key properties of [2-(2-acetylanilino)-2-oxoethyl] 1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carboxylate?
[2-(2-acetylanilino)-2-oxoethyl] 1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carboxylate has a molecular weight of 469.52 g/mol, XLogP of 2.23, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-acetylanilino)-2-oxoethyl] 1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carboxylate is sourced from PubChem (CID 42986921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).