3-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-1,2-benzothiazole 1,1-dioxide

C14H17N3O2S — CID 102683544

IUPAC3-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-1,2-benzothiazole 1,1-dioxide
SMILESO=S1(=O)N=C(N2CC3CCCNC3C2)c2ccccc21
InChIInChI=1S/C14H17N3O2S/c18-20(19)13-6-2-1-5-11(13)14(16-20)17-8-10-4-3-7-15-12(10)9-17/h1-2,5-6,10,12,15H,3-4,7-9H2
InChIKeyJHPZDROUSYAEOP-UHFFFAOYSA-N
MW291.38 g/mol
LogP0.82
Rot. Bonds

About 3-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-1,2-benzothiazole 1,1-dioxide

3-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-1,2-benzothiazole 1,1-dioxide (PubChem CID 102683544) has the molecular formula C14H17N3O2S and a molecular weight of 291.38 g/mol. Its IUPAC name is 3-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-1,2-benzothiazole 1,1-dioxide.

Molecular Properties

Compound Name3-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-1,2-benzothiazole 1,1-dioxide
PubChem CID102683544
Molecular FormulaC14H17N3O2S
Molecular Weight291.38 g/mol
Exact Mass291.10
IUPAC Name3-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-1,2-benzothiazole 1,1-dioxide
SMILESO=S1(=O)N=C(N2CC3CCCNC3C2)c2ccccc21
InChIInChI=1S/C14H17N3O2S/c18-20(19)13-6-2-1-5-11(13)14(16-20)17-8-10-4-3-7-15-12(10)9-17/h1-2,5-6,10,12,15H,3-4,7-9H2
InChIKeyJHPZDROUSYAEOP-UHFFFAOYSA-N
XLogP0.82
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.38
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-1,2-benzothiazole 1,1-dioxide with MolForge

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Related Compounds

1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N,N,4-trimethylpyrrolidin-3-amine
CID 133370463
3-[3-[4-(4-fluorophenyl)piperazin-1-yl]azetidin-1-yl]-1,2-benzothiazole 1,1-dioxide
CID 126892957
6-naphthalen-1-yl-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 66770986
[(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
[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidin-2-yl]methanone
CID 120657477
(3S)-N-cyclopropyl-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxamide
CID 8850280
6-(5-phenyl-1H-1,2,4-triazol-3-yl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102793630
N-cyclopentyl-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carboxamide
CID 8002141
(4aS,7aS)-6-(3-bromo-2-pyridinyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102683974
1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-(3-methylbutyl)piperidine-3-carboxamide
CID 51216658
2-[1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidin-4-yl]oxyethanamine
CID 82688769
6-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]pyridine-3-sulfonamide
CID 102683920

Frequently Asked Questions

What is the IUPAC name of 3-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-1,2-benzothiazole 1,1-dioxide?
The IUPAC name of 3-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-1,2-benzothiazole 1,1-dioxide (CID 102683544) is 3-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-1,2-benzothiazole 1,1-dioxide.
What is the SMILES notation for 3-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-1,2-benzothiazole 1,1-dioxide?
The canonical SMILES for 3-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-1,2-benzothiazole 1,1-dioxide is O=S1(=O)N=C(N2CC3CCCNC3C2)c2ccccc21.
What is the InChIKey of 3-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-1,2-benzothiazole 1,1-dioxide?
The InChIKey is JHPZDROUSYAEOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O2S/c18-20(19)13-6-2-1-5-11(13)14(16-20)17-8-10-4-3-7-15-12(10)9-17/h1-2,5-6,10,12,15H,3-4,7-9H2.
What are the key properties of 3-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-1,2-benzothiazole 1,1-dioxide?
3-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-1,2-benzothiazole 1,1-dioxide has a molecular weight of 291.38 g/mol, XLogP of 0.82, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-1,2-benzothiazole 1,1-dioxide is sourced from PubChem (CID 102683544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).