1-(6-amino-1,3-benzothiazol-2-yl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one

C14H16N4OS — CID 103194538

IUPAC1-(6-amino-1,3-benzothiazol-2-yl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
SMILESNc1ccc2nc(N3CCCC4C(=O)NCC43)sc2c1
InChIInChI=1S/C14H16N4OS/c15-8-3-4-10-12(6-8)20-14(17-10)18-5-1-2-9-11(18)7-16-13(9)19/h3-4,6,9,11H,1-2,5,7,15H2,(H,16,19)
InChIKeySHEHBOMIKNAXHS-UHFFFAOYSA-N
MW288.38 g/mol
LogP1.59
Rot. Bonds1

About 1-(6-amino-1,3-benzothiazol-2-yl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one

1-(6-amino-1,3-benzothiazol-2-yl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one (PubChem CID 103194538) has the molecular formula C14H16N4OS and a molecular weight of 288.38 g/mol. Its IUPAC name is 1-(6-amino-1,3-benzothiazol-2-yl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one.

Molecular Properties

Compound Name1-(6-amino-1,3-benzothiazol-2-yl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
PubChem CID103194538
Molecular FormulaC14H16N4OS
Molecular Weight288.38 g/mol
Exact Mass288.10
IUPAC Name1-(6-amino-1,3-benzothiazol-2-yl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
SMILESNc1ccc2nc(N3CCCC4C(=O)NCC43)sc2c1
InChIInChI=1S/C14H16N4OS/c15-8-3-4-10-12(6-8)20-14(17-10)18-5-1-2-9-11(18)7-16-13(9)19/h3-4,6,9,11H,1-2,5,7,15H2,(H,16,19)
InChIKeySHEHBOMIKNAXHS-UHFFFAOYSA-N
XLogP1.59
TPSA71.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.38
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-1,3-benzothiazol-6-amine
CID 82747618
1-(6-amino-2-methyl-1,3-benzothiazol-5-yl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 103194483
1-(5-amino-1,3-thiazol-2-yl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 103194526
2-(2-pyridin-3-ylpyrrolidin-1-yl)-1,3-benzothiazol-6-amine
CID 63231246
4-(6-amino-1,3-benzothiazol-2-yl)-3-ethylpiperazin-2-one
CID 63600268
4-amino-2-(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)benzamide
CID 103194545
1-(2-aminoquinazolin-4-yl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 103198659
2-(2-ethylazepan-1-yl)-1,3-benzothiazol-6-amine
CID 104688859
1-(3-amino-5-chloro-2-pyridinyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 103194493
2-(2-propylpiperidin-1-yl)-1,3-benzothiazol-6-amine
CID 83053118
2-[1-(6-amino-1,3-benzothiazol-2-yl)piperidin-2-yl]ethanol
CID 63231116
3-(6-amino-1,3-benzothiazol-2-yl)-3-azabicyclo[3.1.0]hexane-2,4-dione
CID 60790908

Frequently Asked Questions

What is the IUPAC name of 1-(6-amino-1,3-benzothiazol-2-yl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one?
The IUPAC name of 1-(6-amino-1,3-benzothiazol-2-yl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one (CID 103194538) is 1-(6-amino-1,3-benzothiazol-2-yl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one.
What is the SMILES notation for 1-(6-amino-1,3-benzothiazol-2-yl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one?
The canonical SMILES for 1-(6-amino-1,3-benzothiazol-2-yl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one is Nc1ccc2nc(N3CCCC4C(=O)NCC43)sc2c1.
What is the InChIKey of 1-(6-amino-1,3-benzothiazol-2-yl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one?
The InChIKey is SHEHBOMIKNAXHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4OS/c15-8-3-4-10-12(6-8)20-14(17-10)18-5-1-2-9-11(18)7-16-13(9)19/h3-4,6,9,11H,1-2,5,7,15H2,(H,16,19).
What are the key properties of 1-(6-amino-1,3-benzothiazol-2-yl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one?
1-(6-amino-1,3-benzothiazol-2-yl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one has a molecular weight of 288.38 g/mol, XLogP of 1.59, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-amino-1,3-benzothiazol-2-yl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one is sourced from PubChem (CID 103194538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).