3-[(3S)-piperidin-3-yl]oxy-1,2-benzothiazole 1,1-dioxide;hydrochloride

C12H15ClN2O3S — CID 71646245

IUPAC3-[(3S)-piperidin-3-yl]oxy-1,2-benzothiazole 1,1-dioxide;hydrochloride
SMILESCl.O=S1(=O)N=C(O[C@H]2CCCNC2)c2ccccc21
InChIInChI=1S/C12H14N2O3S.ClH/c15-18(16)11-6-2-1-5-10(11)12(14-18)17-9-4-3-7-13-8-9;/h1-2,5-6,9,13H,3-4,7-8H2;1H/t9-;/m0./s1
InChIKeyRQPRYXSVGDCXDW-FVGYRXGTSA-N
MW302.78 g/mol
LogP1.33
Rot. Bonds1

About 3-[(3S)-piperidin-3-yl]oxy-1,2-benzothiazole 1,1-dioxide;hydrochloride

3-[(3S)-piperidin-3-yl]oxy-1,2-benzothiazole 1,1-dioxide;hydrochloride (PubChem CID 71646245) has the molecular formula C12H15ClN2O3S and a molecular weight of 302.78 g/mol. Its IUPAC name is 3-[(3S)-piperidin-3-yl]oxy-1,2-benzothiazole 1,1-dioxide;hydrochloride.

Molecular Properties

Compound Name3-[(3S)-piperidin-3-yl]oxy-1,2-benzothiazole 1,1-dioxide;hydrochloride
PubChem CID71646245
Molecular FormulaC12H15ClN2O3S
Molecular Weight302.78 g/mol
Exact Mass302.05
IUPAC Name3-[(3S)-piperidin-3-yl]oxy-1,2-benzothiazole 1,1-dioxide;hydrochloride
SMILESCl.O=S1(=O)N=C(O[C@H]2CCCNC2)c2ccccc21
InChIInChI=1S/C12H14N2O3S.ClH/c15-18(16)11-6-2-1-5-10(11)12(14-18)17-9-4-3-7-13-8-9;/h1-2,5-6,9,13H,3-4,7-8H2;1H/t9-;/m0./s1
InChIKeyRQPRYXSVGDCXDW-FVGYRXGTSA-N
XLogP1.33
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.78
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-pyrrolidin-3-yloxy-1,2-benzothiazole 1,1-dioxide
CID 62348780
3-(piperidin-4-ylmethoxy)-1,2-benzothiazole 1,1-dioxide
CID 55065734
(3R)-3-phenoxypiperidine
CID 42553363
3-[[(2R)-piperidin-2-yl]methoxy]-1,2-benzothiazole 1,1-dioxide
CID 94407341
(1,1-dioxo-1,2-benzothiazol-3-yl)oxyboronic acid
CID 164680331
2-[(1,1-dioxo-1,2-benzothiazol-3-yl)oxy]ethanamine
CID 62348125
3-(2-iodophenoxy)piperidine
CID 56831165
3-[(3R)-piperidin-3-yl]oxy-1,2-benzothiazole
CID 71637350
2-methyl-3-piperidin-3-yloxyquinoxaline
CID 62373713
2-piperidin-3-yloxyquinoline
CID 62348175
3-(2-ethoxyphenoxy)piperidine;hydrochloride
CID 118366272
3-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-1,2-benzothiazole 1,1-dioxide
CID 102683544

Frequently Asked Questions

What is the IUPAC name of 3-[(3S)-piperidin-3-yl]oxy-1,2-benzothiazole 1,1-dioxide;hydrochloride?
The IUPAC name of 3-[(3S)-piperidin-3-yl]oxy-1,2-benzothiazole 1,1-dioxide;hydrochloride (CID 71646245) is 3-[(3S)-piperidin-3-yl]oxy-1,2-benzothiazole 1,1-dioxide;hydrochloride.
What is the SMILES notation for 3-[(3S)-piperidin-3-yl]oxy-1,2-benzothiazole 1,1-dioxide;hydrochloride?
The canonical SMILES for 3-[(3S)-piperidin-3-yl]oxy-1,2-benzothiazole 1,1-dioxide;hydrochloride is Cl.O=S1(=O)N=C(O[C@H]2CCCNC2)c2ccccc21.
What is the InChIKey of 3-[(3S)-piperidin-3-yl]oxy-1,2-benzothiazole 1,1-dioxide;hydrochloride?
The InChIKey is RQPRYXSVGDCXDW-FVGYRXGTSA-N. The full InChI is InChI=1S/C12H14N2O3S.ClH/c15-18(16)11-6-2-1-5-10(11)12(14-18)17-9-4-3-7-13-8-9;/h1-2,5-6,9,13H,3-4,7-8H2;1H/t9-;/m0./s1.
What are the key properties of 3-[(3S)-piperidin-3-yl]oxy-1,2-benzothiazole 1,1-dioxide;hydrochloride?
3-[(3S)-piperidin-3-yl]oxy-1,2-benzothiazole 1,1-dioxide;hydrochloride has a molecular weight of 302.78 g/mol, XLogP of 1.33, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S)-piperidin-3-yl]oxy-1,2-benzothiazole 1,1-dioxide;hydrochloride is sourced from PubChem (CID 71646245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).