1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[(3R)-1,1-dioxothiolan-3-yl]piperidine-4-carboxamide

C17H21N3O5S2 — CID 26011709

IUPAC1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[(3R)-1,1-dioxothiolan-3-yl]piperidine-4-carboxamide
SMILESO=C(N[C@@H]1CCS(=O)(=O)C1)C1CCN(C2=NS(=O)(=O)c3ccccc32)CC1
InChIInChI=1S/C17H21N3O5S2/c21-17(18-13-7-10-26(22,23)11-13)12-5-8-20(9-6-12)16-14-3-1-2-4-15(14)27(24,25)19-16/h1-4,12-13H,5-11H2,(H,18,21)/t13-/m1/s1
InChIKeyNNNWOOWWXXIQNR-CYBMUJFWSA-N
MW411.51 g/mol
LogP0.15
Rot. Bonds2

About 1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[(3R)-1,1-dioxothiolan-3-yl]piperidine-4-carboxamide

1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[(3R)-1,1-dioxothiolan-3-yl]piperidine-4-carboxamide (PubChem CID 26011709) has the molecular formula C17H21N3O5S2 and a molecular weight of 411.51 g/mol. Its IUPAC name is 1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[(3R)-1,1-dioxothiolan-3-yl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[(3R)-1,1-dioxothiolan-3-yl]piperidine-4-carboxamide
PubChem CID26011709
Molecular FormulaC17H21N3O5S2
Molecular Weight411.51 g/mol
Exact Mass411.09
IUPAC Name1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[(3R)-1,1-dioxothiolan-3-yl]piperidine-4-carboxamide
SMILESO=C(N[C@@H]1CCS(=O)(=O)C1)C1CCN(C2=NS(=O)(=O)c3ccccc32)CC1
InChIInChI=1S/C17H21N3O5S2/c21-17(18-13-7-10-26(22,23)11-13)12-5-8-20(9-6-12)16-14-3-1-2-4-15(14)27(24,25)19-16/h1-4,12-13H,5-11H2,(H,18,21)/t13-/m1/s1
InChIKeyNNNWOOWWXXIQNR-CYBMUJFWSA-N
XLogP0.15
TPSA112.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.51
LogP ≤ 50.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-cyclopentyl-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carboxamide
CID 8002141
1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-pyrrolidin-3-ylpiperidine-4-carboxamide;hydrochloride
CID 119454171
N-(2-chlorophenyl)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carboxamide
CID 26574894
(3S)-N-cyclopropyl-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxamide
CID 8850280
N-(4-anilinophenyl)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carboxamide
CID 55457032
3-[[1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carbonyl]amino]propanoic acid
CID 119176968
N-[1-(aminomethyl)cyclopentyl]-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carboxamide
CID 119568353
N-[(2-chlorophenyl)methyl]-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carboxamide
CID 9165223
N-(2,4-dimethylphenyl)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carboxamide
CID 4806541
N-(2-amino-2-ethylbutyl)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carboxamide;hydrochloride
CID 119643785
1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-(3-phenoxyphenyl)piperidine-4-carboxamide
CID 55348342
N-[(3S)-1,1-dioxothiolan-3-yl]-1-[3-(trifluoromethyl)quinoxalin-2-yl]piperidine-4-carboxamide
CID 93065189

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[(3R)-1,1-dioxothiolan-3-yl]piperidine-4-carboxamide?
The IUPAC name of 1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[(3R)-1,1-dioxothiolan-3-yl]piperidine-4-carboxamide (CID 26011709) is 1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[(3R)-1,1-dioxothiolan-3-yl]piperidine-4-carboxamide.
What is the SMILES notation for 1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[(3R)-1,1-dioxothiolan-3-yl]piperidine-4-carboxamide?
The canonical SMILES for 1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[(3R)-1,1-dioxothiolan-3-yl]piperidine-4-carboxamide is O=C(N[C@@H]1CCS(=O)(=O)C1)C1CCN(C2=NS(=O)(=O)c3ccccc32)CC1.
What is the InChIKey of 1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[(3R)-1,1-dioxothiolan-3-yl]piperidine-4-carboxamide?
The InChIKey is NNNWOOWWXXIQNR-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H21N3O5S2/c21-17(18-13-7-10-26(22,23)11-13)12-5-8-20(9-6-12)16-14-3-1-2-4-15(14)27(24,25)19-16/h1-4,12-13H,5-11H2,(H,18,21)/t13-/m1/s1.
What are the key properties of 1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[(3R)-1,1-dioxothiolan-3-yl]piperidine-4-carboxamide?
1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[(3R)-1,1-dioxothiolan-3-yl]piperidine-4-carboxamide has a molecular weight of 411.51 g/mol, XLogP of 0.15, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[(3R)-1,1-dioxothiolan-3-yl]piperidine-4-carboxamide is sourced from PubChem (CID 26011709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).