5-benzyl-3a,4,6,7-tetrahydro-3H-oxathiazolo[3,4-a]pyrazine 1-oxide

C12H16N2O2S — CID 68998695

IUPAC5-benzyl-3a,4,6,7-tetrahydro-3H-oxathiazolo[3,4-a]pyrazine 1-oxide
SMILESO=S1OCC2CN(Cc3ccccc3)CCN21
InChIInChI=1S/C12H16N2O2S/c15-17-14-7-6-13(9-12(14)10-16-17)8-11-4-2-1-3-5-11/h1-5,12H,6-10H2
InChIKeyHCQVKUUXSOTQNQ-UHFFFAOYSA-N
MW252.34 g/mol
LogP0.78
Rot. Bonds2

About 5-benzyl-3a,4,6,7-tetrahydro-3H-oxathiazolo[3,4-a]pyrazine 1-oxide

5-benzyl-3a,4,6,7-tetrahydro-3H-oxathiazolo[3,4-a]pyrazine 1-oxide (PubChem CID 68998695) has the molecular formula C12H16N2O2S and a molecular weight of 252.34 g/mol. Its IUPAC name is 5-benzyl-3a,4,6,7-tetrahydro-3H-oxathiazolo[3,4-a]pyrazine 1-oxide.

Molecular Properties

Compound Name5-benzyl-3a,4,6,7-tetrahydro-3H-oxathiazolo[3,4-a]pyrazine 1-oxide
PubChem CID68998695
Molecular FormulaC12H16N2O2S
Molecular Weight252.34 g/mol
Exact Mass252.09
IUPAC Name5-benzyl-3a,4,6,7-tetrahydro-3H-oxathiazolo[3,4-a]pyrazine 1-oxide
SMILESO=S1OCC2CN(Cc3ccccc3)CCN21
InChIInChI=1S/C12H16N2O2S/c15-17-14-7-6-13(9-12(14)10-16-17)8-11-4-2-1-3-5-11/h1-5,12H,6-10H2
InChIKeyHCQVKUUXSOTQNQ-UHFFFAOYSA-N
XLogP0.78
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.34
LogP ≤ 50.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 5-benzyl-3a,4,6,7-tetrahydro-3H-oxathiazolo[3,4-a]pyrazine 1-oxide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1,4,7,10-tetrabenzyl-1,4,7,10-tetrazacyclododecane
CID 160853215
(2R)-1,4-dibenzylpiperazine-2-carbaldehyde
CID 124566770
2-benzyl-1,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-one
CID 15665472
2-benzyl-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one
CID 10492024
(4aR)-6-benzyl-3,4,4a,5,7,8-hexahydropyrazino[1,2-c]oxathiazine 1,1-dioxide
CID 134265720
1-(1-benzylpyrrolidin-3-yl)-4-sulfanylpyrrolidin-2-one
CID 168707846
(9aR)-2-benzyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
CID 86333935
1-benzylazepane-3,4,5,6-tetrol
CID 18417354
(3S,4R,5R,6S)-1-benzylazepane-3,4,5,6-tetrol
CID 10824756
2-[(1S,5S)-9-(1-benzylpiperidin-4-yl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]acetic acid
CID 164689003
3-benzyl-7-methyl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a][1,5]benzodiazepine
CID 67001528
1,4-dibenzylpiperazine-2-carboxamide
CID 11392722

Frequently Asked Questions

What is the IUPAC name of 5-benzyl-3a,4,6,7-tetrahydro-3H-oxathiazolo[3,4-a]pyrazine 1-oxide?
The IUPAC name of 5-benzyl-3a,4,6,7-tetrahydro-3H-oxathiazolo[3,4-a]pyrazine 1-oxide (CID 68998695) is 5-benzyl-3a,4,6,7-tetrahydro-3H-oxathiazolo[3,4-a]pyrazine 1-oxide.
What is the SMILES notation for 5-benzyl-3a,4,6,7-tetrahydro-3H-oxathiazolo[3,4-a]pyrazine 1-oxide?
The canonical SMILES for 5-benzyl-3a,4,6,7-tetrahydro-3H-oxathiazolo[3,4-a]pyrazine 1-oxide is O=S1OCC2CN(Cc3ccccc3)CCN21.
What is the InChIKey of 5-benzyl-3a,4,6,7-tetrahydro-3H-oxathiazolo[3,4-a]pyrazine 1-oxide?
The InChIKey is HCQVKUUXSOTQNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O2S/c15-17-14-7-6-13(9-12(14)10-16-17)8-11-4-2-1-3-5-11/h1-5,12H,6-10H2.
What are the key properties of 5-benzyl-3a,4,6,7-tetrahydro-3H-oxathiazolo[3,4-a]pyrazine 1-oxide?
5-benzyl-3a,4,6,7-tetrahydro-3H-oxathiazolo[3,4-a]pyrazine 1-oxide has a molecular weight of 252.34 g/mol, XLogP of 0.78, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-3a,4,6,7-tetrahydro-3H-oxathiazolo[3,4-a]pyrazine 1-oxide is sourced from PubChem (CID 68998695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).