1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-pyrrolidin-3-ylpiperidine-4-carboxamide;hydrochloride

C17H23ClN4O3S — CID 119454171

IUPAC1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-pyrrolidin-3-ylpiperidine-4-carboxamide;hydrochloride
SMILESCl.O=C(NC1CCNC1)C1CCN(C2=NS(=O)(=O)c3ccccc32)CC1
InChIInChI=1S/C17H22N4O3S.ClH/c22-17(19-13-5-8-18-11-13)12-6-9-21(10-7-12)16-14-3-1-2-4-15(14)25(23,24)20-16;/h1-4,12-13,18H,5-11H2,(H,19,22);1H
InChIKeyZYPHHCLIPVYZDD-UHFFFAOYSA-N
MW398.92 g/mol
LogP0.75
Rot. Bonds2

About 1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-pyrrolidin-3-ylpiperidine-4-carboxamide;hydrochloride

1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-pyrrolidin-3-ylpiperidine-4-carboxamide;hydrochloride (PubChem CID 119454171) has the molecular formula C17H23ClN4O3S and a molecular weight of 398.92 g/mol. Its IUPAC name is 1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-pyrrolidin-3-ylpiperidine-4-carboxamide;hydrochloride.

Molecular Properties

Compound Name1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-pyrrolidin-3-ylpiperidine-4-carboxamide;hydrochloride
PubChem CID119454171
Molecular FormulaC17H23ClN4O3S
Molecular Weight398.92 g/mol
Exact Mass398.12
IUPAC Name1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-pyrrolidin-3-ylpiperidine-4-carboxamide;hydrochloride
SMILESCl.O=C(NC1CCNC1)C1CCN(C2=NS(=O)(=O)c3ccccc32)CC1
InChIInChI=1S/C17H22N4O3S.ClH/c22-17(19-13-5-8-18-11-13)12-6-9-21(10-7-12)16-14-3-1-2-4-15(14)25(23,24)20-16;/h1-4,12-13,18H,5-11H2,(H,19,22);1H
InChIKeyZYPHHCLIPVYZDD-UHFFFAOYSA-N
XLogP0.75
TPSA90.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.92
LogP ≤ 50.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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-[(3R)-1,1-dioxothiolan-3-yl]piperidine-4-carboxamide
CID 26011709
1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-pyrrolidin-3-ylpyrrolidine-2-carboxamide
CID 119450909
(3S)-N-cyclopropyl-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxamide
CID 8850280
N-(2-chlorophenyl)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carboxamide
CID 26574894
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
1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[4-(2-oxoimidazolidin-1-yl)phenyl]piperidine-4-carboxamide
CID 55484657
N-[(2-chlorophenyl)methyl]-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carboxamide
CID 9165223
N-(2-amino-2-ethylbutyl)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carboxamide;hydrochloride
CID 119643785
N-(2-amino-2-ethylbutyl)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carboxamide
CID 119643786
N-[1-(aminomethyl)cyclopentyl]-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carboxamide
CID 119568353

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-pyrrolidin-3-ylpiperidine-4-carboxamide;hydrochloride?
The IUPAC name of 1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-pyrrolidin-3-ylpiperidine-4-carboxamide;hydrochloride (CID 119454171) is 1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-pyrrolidin-3-ylpiperidine-4-carboxamide;hydrochloride.
What is the SMILES notation for 1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-pyrrolidin-3-ylpiperidine-4-carboxamide;hydrochloride?
The canonical SMILES for 1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-pyrrolidin-3-ylpiperidine-4-carboxamide;hydrochloride is Cl.O=C(NC1CCNC1)C1CCN(C2=NS(=O)(=O)c3ccccc32)CC1.
What is the InChIKey of 1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-pyrrolidin-3-ylpiperidine-4-carboxamide;hydrochloride?
The InChIKey is ZYPHHCLIPVYZDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O3S.ClH/c22-17(19-13-5-8-18-11-13)12-6-9-21(10-7-12)16-14-3-1-2-4-15(14)25(23,24)20-16;/h1-4,12-13,18H,5-11H2,(H,19,22);1H.
What are the key properties of 1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-pyrrolidin-3-ylpiperidine-4-carboxamide;hydrochloride?
1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-pyrrolidin-3-ylpiperidine-4-carboxamide;hydrochloride has a molecular weight of 398.92 g/mol, XLogP of 0.75, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-pyrrolidin-3-ylpiperidine-4-carboxamide;hydrochloride is sourced from PubChem (CID 119454171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).