N-[(1S,5S,6R,7S)-7-(methanesulfonamido)-2-oxabicyclo[3.2.0]heptan-6-yl]-2-pyrazin-2-ylacetamide

C13H18N4O4S — CID 133267559

IUPACN-[(1S,5S,6R,7S)-7-(methanesulfonamido)-2-oxabicyclo[3.2.0]heptan-6-yl]-2-pyrazin-2-ylacetamide
SMILESCS(=O)(=O)N[C@H]1[C@H](NC(=O)Cc2cnccn2)[C@@H]2CCO[C@@H]21
InChIInChI=1S/C13H18N4O4S/c1-22(19,20)17-12-11(9-2-5-21-13(9)12)16-10(18)6-8-7-14-3-4-15-8/h3-4,7,9,11-13,17H,2,5-6H2,1H3,(H,16,18)/t9-,11+,12-,13-/m0/s1
InChIKeyJNCCJQJPQJFPEH-RYDUCSDGSA-N
MW326.38 g/mol
LogP-1.16
Rot. Bonds5

About N-[(1S,5S,6R,7S)-7-(methanesulfonamido)-2-oxabicyclo[3.2.0]heptan-6-yl]-2-pyrazin-2-ylacetamide

N-[(1S,5S,6R,7S)-7-(methanesulfonamido)-2-oxabicyclo[3.2.0]heptan-6-yl]-2-pyrazin-2-ylacetamide (PubChem CID 133267559) has the molecular formula C13H18N4O4S and a molecular weight of 326.38 g/mol. Its IUPAC name is N-[(1S,5S,6R,7S)-7-(methanesulfonamido)-2-oxabicyclo[3.2.0]heptan-6-yl]-2-pyrazin-2-ylacetamide.

Molecular Properties

Compound NameN-[(1S,5S,6R,7S)-7-(methanesulfonamido)-2-oxabicyclo[3.2.0]heptan-6-yl]-2-pyrazin-2-ylacetamide
PubChem CID133267559
Molecular FormulaC13H18N4O4S
Molecular Weight326.38 g/mol
Exact Mass326.10
IUPAC NameN-[(1S,5S,6R,7S)-7-(methanesulfonamido)-2-oxabicyclo[3.2.0]heptan-6-yl]-2-pyrazin-2-ylacetamide
SMILESCS(=O)(=O)N[C@H]1[C@H](NC(=O)Cc2cnccn2)[C@@H]2CCO[C@@H]21
InChIInChI=1S/C13H18N4O4S/c1-22(19,20)17-12-11(9-2-5-21-13(9)12)16-10(18)6-8-7-14-3-4-15-8/h3-4,7,9,11-13,17H,2,5-6H2,1H3,(H,16,18)/t9-,11+,12-,13-/m0/s1
InChIKeyJNCCJQJPQJFPEH-RYDUCSDGSA-N
XLogP-1.16
TPSA110.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.38
LogP ≤ 5-1.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(1R,5R,6S,7R)-7-(methanesulfonamido)-2-oxabicyclo[3.2.0]heptan-6-yl]-3-pyrazin-2-ylpropanamide
CID 91786687
N-[(1S,5S,6R,7S)-7-(methanesulfonamido)-2-oxabicyclo[3.2.0]heptan-6-yl]pyridazine-4-carboxamide
CID 133267982
N-[(1R,5R,6S,7R)-7-(methanesulfonamido)-2-oxabicyclo[3.2.0]heptan-6-yl]-2-(propan-2-ylamino)pyrimidine-5-carboxamide
CID 91770325
N-[(1S,5S,6R,7S)-7-(methanesulfonamido)-2-oxabicyclo[3.2.0]heptan-6-yl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 133267387
N-[(1R,5R,6S,7R)-7-(methanesulfonamido)-2-oxabicyclo[3.2.0]heptan-6-yl]-4-propan-2-ylthiadiazole-5-carboxamide
CID 91775099
N-[(1R,5R,6S,7R)-7-(methanesulfonamido)-2-oxabicyclo[3.2.0]heptan-6-yl]-2-methylimidazo[1,2-a]pyridine-6-carboxamide
CID 91795886
N-[(1R,5R,6S,7R)-7-(methanesulfonamido)-2-oxabicyclo[3.2.0]heptan-6-yl]-[1,2,4]triazolo[4,3-a]pyridine-7-carboxamide
CID 91792598
5-chloro-N-[(1S,5S,6R,7S)-7-(methanesulfonamido)-2-oxabicyclo[3.2.0]heptan-6-yl]-6-oxo-1H-pyridine-3-carboxamide
CID 133265906
N-[(1S,5S,6R,7S)-7-(methanesulfonamido)-2-oxabicyclo[3.2.0]heptan-6-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 133266829
N-[(1S,5S,6R,7S)-7-(methanesulfonamido)-2-oxabicyclo[3.2.0]heptan-6-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-3-carboxamide
CID 133268837
N-[(1R,5R,6S,7R)-7-(dimethylamino)-2-oxabicyclo[3.2.0]heptan-6-yl]-2-(methanesulfonamido)acetamide
CID 91797963
N-(6-amino-2-oxabicyclo[3.2.0]heptan-7-yl)methanesulfonamide
CID 66197692

Frequently Asked Questions

What is the IUPAC name of N-[(1S,5S,6R,7S)-7-(methanesulfonamido)-2-oxabicyclo[3.2.0]heptan-6-yl]-2-pyrazin-2-ylacetamide?
The IUPAC name of N-[(1S,5S,6R,7S)-7-(methanesulfonamido)-2-oxabicyclo[3.2.0]heptan-6-yl]-2-pyrazin-2-ylacetamide (CID 133267559) is N-[(1S,5S,6R,7S)-7-(methanesulfonamido)-2-oxabicyclo[3.2.0]heptan-6-yl]-2-pyrazin-2-ylacetamide.
What is the SMILES notation for N-[(1S,5S,6R,7S)-7-(methanesulfonamido)-2-oxabicyclo[3.2.0]heptan-6-yl]-2-pyrazin-2-ylacetamide?
The canonical SMILES for N-[(1S,5S,6R,7S)-7-(methanesulfonamido)-2-oxabicyclo[3.2.0]heptan-6-yl]-2-pyrazin-2-ylacetamide is CS(=O)(=O)N[C@H]1[C@H](NC(=O)Cc2cnccn2)[C@@H]2CCO[C@@H]21.
What is the InChIKey of N-[(1S,5S,6R,7S)-7-(methanesulfonamido)-2-oxabicyclo[3.2.0]heptan-6-yl]-2-pyrazin-2-ylacetamide?
The InChIKey is JNCCJQJPQJFPEH-RYDUCSDGSA-N. The full InChI is InChI=1S/C13H18N4O4S/c1-22(19,20)17-12-11(9-2-5-21-13(9)12)16-10(18)6-8-7-14-3-4-15-8/h3-4,7,9,11-13,17H,2,5-6H2,1H3,(H,16,18)/t9-,11+,12-,13-/m0/s1.
What are the key properties of N-[(1S,5S,6R,7S)-7-(methanesulfonamido)-2-oxabicyclo[3.2.0]heptan-6-yl]-2-pyrazin-2-ylacetamide?
N-[(1S,5S,6R,7S)-7-(methanesulfonamido)-2-oxabicyclo[3.2.0]heptan-6-yl]-2-pyrazin-2-ylacetamide has a molecular weight of 326.38 g/mol, XLogP of -1.16, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,5S,6R,7S)-7-(methanesulfonamido)-2-oxabicyclo[3.2.0]heptan-6-yl]-2-pyrazin-2-ylacetamide is sourced from PubChem (CID 133267559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).