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

C11H16N4O3S2 — CID 103384791

IUPAC1-(3-amino-4-methylsulfonyl-1,2-thiazol-5-yl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
SMILESCS(=O)(=O)c1c(N)nsc1N1CCCC2C(=O)NCC21
InChIInChI=1S/C11H16N4O3S2/c1-20(17,18)8-9(12)14-19-11(8)15-4-2-3-6-7(15)5-13-10(6)16/h6-7H,2-5H2,1H3,(H2,12,14)(H,13,16)
InChIKeyTZLIRMBYIUJQSS-UHFFFAOYSA-N
MW316.41 g/mol
LogP-0.16
Rot. Bonds2

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

1-(3-amino-4-methylsulfonyl-1,2-thiazol-5-yl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one (PubChem CID 103384791) has the molecular formula C11H16N4O3S2 and a molecular weight of 316.41 g/mol. Its IUPAC name is 1-(3-amino-4-methylsulfonyl-1,2-thiazol-5-yl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one.

Molecular Properties

Compound Name1-(3-amino-4-methylsulfonyl-1,2-thiazol-5-yl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
PubChem CID103384791
Molecular FormulaC11H16N4O3S2
Molecular Weight316.41 g/mol
Exact Mass316.07
IUPAC Name1-(3-amino-4-methylsulfonyl-1,2-thiazol-5-yl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
SMILESCS(=O)(=O)c1c(N)nsc1N1CCCC2C(=O)NCC21
InChIInChI=1S/C11H16N4O3S2/c1-20(17,18)8-9(12)14-19-11(8)15-4-2-3-6-7(15)5-13-10(6)16/h6-7H,2-5H2,1H3,(H2,12,14)(H,13,16)
InChIKeyTZLIRMBYIUJQSS-UHFFFAOYSA-N
XLogP-0.16
TPSA105.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.41
LogP ≤ 5-0.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-(3-amino-4-methylsulfonyl-1,2-thiazol-5-yl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(3-amino-4-methylsulfonyl-1,2-thiazol-5-yl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one?
The IUPAC name of 1-(3-amino-4-methylsulfonyl-1,2-thiazol-5-yl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one (CID 103384791) is 1-(3-amino-4-methylsulfonyl-1,2-thiazol-5-yl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one.
What is the SMILES notation for 1-(3-amino-4-methylsulfonyl-1,2-thiazol-5-yl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one?
The canonical SMILES for 1-(3-amino-4-methylsulfonyl-1,2-thiazol-5-yl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one is CS(=O)(=O)c1c(N)nsc1N1CCCC2C(=O)NCC21.
What is the InChIKey of 1-(3-amino-4-methylsulfonyl-1,2-thiazol-5-yl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one?
The InChIKey is TZLIRMBYIUJQSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4O3S2/c1-20(17,18)8-9(12)14-19-11(8)15-4-2-3-6-7(15)5-13-10(6)16/h6-7H,2-5H2,1H3,(H2,12,14)(H,13,16).
What are the key properties of 1-(3-amino-4-methylsulfonyl-1,2-thiazol-5-yl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one?
1-(3-amino-4-methylsulfonyl-1,2-thiazol-5-yl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one has a molecular weight of 316.41 g/mol, XLogP of -0.16, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-amino-4-methylsulfonyl-1,2-thiazol-5-yl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one is sourced from PubChem (CID 103384791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).