1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidin-3-amine;hydrochloride

C12H16ClN3O2S — CID 71644216

IUPAC1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidin-3-amine;hydrochloride
SMILESCl.NC1CCCN(C2=NS(=O)(=O)c3ccccc32)C1
InChIInChI=1S/C12H15N3O2S.ClH/c13-9-4-3-7-15(8-9)12-10-5-1-2-6-11(10)18(16,17)14-12;/h1-2,5-6,9H,3-4,7-8,13H2;1H
InChIKeyUXRYFGWGMUDONM-UHFFFAOYSA-N
MW301.80 g/mol
LogP0.98
Rot. Bonds

About 1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidin-3-amine;hydrochloride

1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidin-3-amine;hydrochloride (PubChem CID 71644216) has the molecular formula C12H16ClN3O2S and a molecular weight of 301.80 g/mol. Its IUPAC name is 1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidin-3-amine;hydrochloride.

Molecular Properties

Compound Name1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidin-3-amine;hydrochloride
PubChem CID71644216
Molecular FormulaC12H16ClN3O2S
Molecular Weight301.80 g/mol
Exact Mass301.07
IUPAC Name1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidin-3-amine;hydrochloride
SMILESCl.NC1CCCN(C2=NS(=O)(=O)c3ccccc32)C1
InChIInChI=1S/C12H15N3O2S.ClH/c13-9-4-3-7-15(8-9)12-10-5-1-2-6-11(10)18(16,17)14-12;/h1-2,5-6,9H,3-4,7-8,13H2;1H
InChIKeyUXRYFGWGMUDONM-UHFFFAOYSA-N
XLogP0.98
TPSA75.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.80
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3-aminopiperidin-1-yl)-[1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidin-4-yl]methanone;hydrochloride
CID 119381671
3-[3-(1,3-dioxolan-2-yl)piperidin-1-yl]-1,2-benzothiazole 1,1-dioxide
CID 154735324
3-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-1,2-benzothiazole 1,1-dioxide
CID 133352002
(3S)-N-cyclopropyl-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxamide
CID 8850280
N-(cyclopentylmethyl)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxamide
CID 55612567
2-oxopropyl 1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxylate
CID 55405004
N-(2-amino-2-oxo-1-phenylethyl)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxamide
CID 55485639
2,3-dihydroindol-1-yl-[(3S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidin-3-yl]methanone
CID 9114212
(3R)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[(2S)-4-phenylbutan-2-yl]piperidine-3-carboxamide
CID 26007682
[4-(4-chlorophenyl)piperazin-1-yl]-[1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidin-3-yl]methanone
CID 55970169
pyridin-2-ylmethyl (3S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxylate
CID 40645640
(2-methylphenyl)methyl (3S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxylate
CID 8646419

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidin-3-amine;hydrochloride?
The IUPAC name of 1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidin-3-amine;hydrochloride (CID 71644216) is 1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidin-3-amine;hydrochloride.
What is the SMILES notation for 1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidin-3-amine;hydrochloride?
The canonical SMILES for 1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidin-3-amine;hydrochloride is Cl.NC1CCCN(C2=NS(=O)(=O)c3ccccc32)C1.
What is the InChIKey of 1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidin-3-amine;hydrochloride?
The InChIKey is UXRYFGWGMUDONM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O2S.ClH/c13-9-4-3-7-15(8-9)12-10-5-1-2-6-11(10)18(16,17)14-12;/h1-2,5-6,9H,3-4,7-8,13H2;1H.
What are the key properties of 1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidin-3-amine;hydrochloride?
1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidin-3-amine;hydrochloride has a molecular weight of 301.80 g/mol, XLogP of 0.98, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidin-3-amine;hydrochloride is sourced from PubChem (CID 71644216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).