(4aR)-6-benzyl-3,4,4a,5,7,8-hexahydropyrazino[1,2-c]oxathiazine 1,1-dioxide

C13H18N2O3S — CID 134265720

IUPAC(4aR)-6-benzyl-3,4,4a,5,7,8-hexahydropyrazino[1,2-c]oxathiazine 1,1-dioxide
SMILESO=S1(=O)OCC[C@@H]2CN(Cc3ccccc3)CCN21
InChIInChI=1S/C13H18N2O3S/c16-19(17)15-8-7-14(11-13(15)6-9-18-19)10-12-4-2-1-3-5-12/h1-5,13H,6-11H2/t13-/m1/s1
InChIKeyOHRVXJNJBRWDPT-CYBMUJFWSA-N
MW282.36 g/mol
LogP0.84
Rot. Bonds2

About (4aR)-6-benzyl-3,4,4a,5,7,8-hexahydropyrazino[1,2-c]oxathiazine 1,1-dioxide

(4aR)-6-benzyl-3,4,4a,5,7,8-hexahydropyrazino[1,2-c]oxathiazine 1,1-dioxide (PubChem CID 134265720) has the molecular formula C13H18N2O3S and a molecular weight of 282.36 g/mol. Its IUPAC name is (4aR)-6-benzyl-3,4,4a,5,7,8-hexahydropyrazino[1,2-c]oxathiazine 1,1-dioxide.

Molecular Properties

Compound Name(4aR)-6-benzyl-3,4,4a,5,7,8-hexahydropyrazino[1,2-c]oxathiazine 1,1-dioxide
PubChem CID134265720
Molecular FormulaC13H18N2O3S
Molecular Weight282.36 g/mol
Exact Mass282.10
IUPAC Name(4aR)-6-benzyl-3,4,4a,5,7,8-hexahydropyrazino[1,2-c]oxathiazine 1,1-dioxide
SMILESO=S1(=O)OCC[C@@H]2CN(Cc3ccccc3)CCN21
InChIInChI=1S/C13H18N2O3S/c16-19(17)15-8-7-14(11-13(15)6-9-18-19)10-12-4-2-1-3-5-12/h1-5,13H,6-11H2/t13-/m1/s1
InChIKeyOHRVXJNJBRWDPT-CYBMUJFWSA-N
XLogP0.84
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.36
LogP ≤ 50.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (4aR)-6-benzyl-3,4,4a,5,7,8-hexahydropyrazino[1,2-c]oxathiazine 1,1-dioxide 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

5-benzyl-4,6,7,7a-tetrahydro-3aH-furo[3,4-c]pyridine-1,3-dione
CID 83851213
5-benzyl-3a,4,6,7-tetrahydro-3H-oxathiazolo[3,4-a]pyrazine 1-oxide
CID 68998695
2-benzyl-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one
CID 10492024
(4aR,10aR)-2-benzyl-3,4,4a,10a-tetrahydro-1H-[1,4]benzodioxino[3,2-c]pyridine
CID 10378994
(9aR)-2-benzyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
CID 86333935
(3R,4R)-1-benzyl-4-hydroxypiperidine-3-carboxylic acid
CID 70556270
CID 58171508
CID 58171508
1,4,7,10-tetrabenzyl-1,4,7,10-tetrazacyclododecane
CID 160853215
(2R)-1,4-dibenzylpiperazine-2-carbaldehyde
CID 124566770
1-benzyl-N-(1,1-dioxothian-4-yl)pyrrolidin-3-amine
CID 43615007
2-benzyl-1,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-one
CID 15665472
4-benzyl-2-methyl-1-methylsulfonylpiperazine
CID 72691051

Frequently Asked Questions

What is the IUPAC name of (4aR)-6-benzyl-3,4,4a,5,7,8-hexahydropyrazino[1,2-c]oxathiazine 1,1-dioxide?
The IUPAC name of (4aR)-6-benzyl-3,4,4a,5,7,8-hexahydropyrazino[1,2-c]oxathiazine 1,1-dioxide (CID 134265720) is (4aR)-6-benzyl-3,4,4a,5,7,8-hexahydropyrazino[1,2-c]oxathiazine 1,1-dioxide.
What is the SMILES notation for (4aR)-6-benzyl-3,4,4a,5,7,8-hexahydropyrazino[1,2-c]oxathiazine 1,1-dioxide?
The canonical SMILES for (4aR)-6-benzyl-3,4,4a,5,7,8-hexahydropyrazino[1,2-c]oxathiazine 1,1-dioxide is O=S1(=O)OCC[C@@H]2CN(Cc3ccccc3)CCN21.
What is the InChIKey of (4aR)-6-benzyl-3,4,4a,5,7,8-hexahydropyrazino[1,2-c]oxathiazine 1,1-dioxide?
The InChIKey is OHRVXJNJBRWDPT-CYBMUJFWSA-N. The full InChI is InChI=1S/C13H18N2O3S/c16-19(17)15-8-7-14(11-13(15)6-9-18-19)10-12-4-2-1-3-5-12/h1-5,13H,6-11H2/t13-/m1/s1.
What are the key properties of (4aR)-6-benzyl-3,4,4a,5,7,8-hexahydropyrazino[1,2-c]oxathiazine 1,1-dioxide?
(4aR)-6-benzyl-3,4,4a,5,7,8-hexahydropyrazino[1,2-c]oxathiazine 1,1-dioxide has a molecular weight of 282.36 g/mol, XLogP of 0.84, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR)-6-benzyl-3,4,4a,5,7,8-hexahydropyrazino[1,2-c]oxathiazine 1,1-dioxide is sourced from PubChem (CID 134265720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).