3-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-1,2-benzothiazole 1,1-dioxide

C15H18N2O2S — CID 133352002

IUPAC3-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-1,2-benzothiazole 1,1-dioxide
SMILESO=S1(=O)N=C(N2CC3CCCCC3C2)c2ccccc21
InChIInChI=1S/C15H18N2O2S/c18-20(19)14-8-4-3-7-13(14)15(16-20)17-9-11-5-1-2-6-12(11)10-17/h3-4,7-8,11-12H,1-2,5-6,9-10H2
InChIKeyYPEKGFSNTBOPDD-UHFFFAOYSA-N
MW290.39 g/mol
LogP2.26
Rot. Bonds

About 3-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-1,2-benzothiazole 1,1-dioxide

3-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-1,2-benzothiazole 1,1-dioxide (PubChem CID 133352002) has the molecular formula C15H18N2O2S and a molecular weight of 290.39 g/mol. Its IUPAC name is 3-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-1,2-benzothiazole 1,1-dioxide.

Molecular Properties

Compound Name3-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-1,2-benzothiazole 1,1-dioxide
PubChem CID133352002
Molecular FormulaC15H18N2O2S
Molecular Weight290.39 g/mol
Exact Mass290.11
IUPAC Name3-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-1,2-benzothiazole 1,1-dioxide
SMILESO=S1(=O)N=C(N2CC3CCCCC3C2)c2ccccc21
InChIInChI=1S/C15H18N2O2S/c18-20(19)14-8-4-3-7-13(14)15(16-20)17-9-11-5-1-2-6-12(11)10-17/h3-4,7-8,11-12H,1-2,5-6,9-10H2
InChIKeyYPEKGFSNTBOPDD-UHFFFAOYSA-N
XLogP2.26
TPSA49.74 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.39
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 3-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-1,2-benzothiazole 1,1-dioxide with MolForge

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Related Compounds

3-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-1,2-benzothiazole 1,1-dioxide
CID 102683544
3-[3-(1,3-dioxolan-2-yl)piperidin-1-yl]-1,2-benzothiazole 1,1-dioxide
CID 154735324
1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidin-3-amine;hydrochloride
CID 71644216
1-(1,1-dioxo-1,2-benzothiazol-3-yl)-4-methylpyrrolidine-3-carboxylic acid
CID 63720336
1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N,N,4-trimethylpyrrolidin-3-amine
CID 133370463
(3R)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxylate
CID 7131081
[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-[(2R)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidin-2-yl]methanone
CID 9225624
[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-[(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidin-2-yl]methanone
CID 11937866
N-cyclopentyl-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carboxamide
CID 8002141
(3S)-N-cyclopropyl-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxamide
CID 8850280
3-(9-propan-2-yl-3,9-diazabicyclo[4.2.1]nonan-3-yl)-1,2-benzothiazole 1,1-dioxide
CID 133328771
3-(4-ethoxypiperidin-1-yl)-1,2-benzothiazole 1,1-dioxide
CID 133270595

Frequently Asked Questions

What is the IUPAC name of 3-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-1,2-benzothiazole 1,1-dioxide?
The IUPAC name of 3-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-1,2-benzothiazole 1,1-dioxide (CID 133352002) is 3-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-1,2-benzothiazole 1,1-dioxide.
What is the SMILES notation for 3-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-1,2-benzothiazole 1,1-dioxide?
The canonical SMILES for 3-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-1,2-benzothiazole 1,1-dioxide is O=S1(=O)N=C(N2CC3CCCCC3C2)c2ccccc21.
What is the InChIKey of 3-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-1,2-benzothiazole 1,1-dioxide?
The InChIKey is YPEKGFSNTBOPDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O2S/c18-20(19)14-8-4-3-7-13(14)15(16-20)17-9-11-5-1-2-6-12(11)10-17/h3-4,7-8,11-12H,1-2,5-6,9-10H2.
What are the key properties of 3-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-1,2-benzothiazole 1,1-dioxide?
3-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-1,2-benzothiazole 1,1-dioxide has a molecular weight of 290.39 g/mol, XLogP of 2.26, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-1,2-benzothiazole 1,1-dioxide is sourced from PubChem (CID 133352002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).