(1R,3R,8aS)-7-benzyl-1-methyl-3-phenyl-5-sulfanylidene-1,3,6,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyrazin-8-one

C20H20N2O2S — CID 11256682

IUPAC(1R,3R,8aS)-7-benzyl-1-methyl-3-phenyl-5-sulfanylidene-1,3,6,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyrazin-8-one
SMILESC[C@H]1O[C@H](c2ccccc2)N2C(=S)CN(Cc3ccccc3)C(=O)[C@H]12
InChIInChI=1S/C20H20N2O2S/c1-14-18-19(23)21(12-15-8-4-2-5-9-15)13-17(25)22(18)20(24-14)16-10-6-3-7-11-16/h2-11,14,18,20H,12-13H2,1H3/t14-,18+,20-/m1/s1
InChIKeyAEVXECFQHVFYPC-HEFCMCLBSA-N
MW352.46 g/mol
LogP3.14
Rot. Bonds3

About (1R,3R,8aS)-7-benzyl-1-methyl-3-phenyl-5-sulfanylidene-1,3,6,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyrazin-8-one

(1R,3R,8aS)-7-benzyl-1-methyl-3-phenyl-5-sulfanylidene-1,3,6,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyrazin-8-one (PubChem CID 11256682) has the molecular formula C20H20N2O2S and a molecular weight of 352.46 g/mol. Its IUPAC name is (1R,3R,8aS)-7-benzyl-1-methyl-3-phenyl-5-sulfanylidene-1,3,6,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyrazin-8-one.

Molecular Properties

Compound Name(1R,3R,8aS)-7-benzyl-1-methyl-3-phenyl-5-sulfanylidene-1,3,6,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyrazin-8-one
PubChem CID11256682
Molecular FormulaC20H20N2O2S
Molecular Weight352.46 g/mol
Exact Mass352.12
IUPAC Name(1R,3R,8aS)-7-benzyl-1-methyl-3-phenyl-5-sulfanylidene-1,3,6,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyrazin-8-one
SMILESC[C@H]1O[C@H](c2ccccc2)N2C(=S)CN(Cc3ccccc3)C(=O)[C@H]12
InChIInChI=1S/C20H20N2O2S/c1-14-18-19(23)21(12-15-8-4-2-5-9-15)13-17(25)22(18)20(24-14)16-10-6-3-7-11-16/h2-11,14,18,20H,12-13H2,1H3/t14-,18+,20-/m1/s1
InChIKeyAEVXECFQHVFYPC-HEFCMCLBSA-N
XLogP3.14
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.46
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1R,3S,8aS)-7-benzyl-1-methyl-3-phenyl-1,3,6,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyrazine-5,8-dione
CID 11772039
(3R,8aR)-7-benzyl-3-phenyl-1,3,6,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyrazine-5,8-dione
CID 101131885
1-benzyl-3-phenylpiperazine-2,5-dione
CID 20794522
1-benzyl-3,3-dimethyl-4-methylidenepyrrolidin-2-one
CID 11806087
2,8-dibenzyl-6-methyl-3,6,9,9a-tetrahydropyrazino[1,2-a]pyrazine-1,4,7-trione
CID 85064927
(6R)-4-benzyl-2-hydroxy-6-phenylmorpholin-3-one
CID 101359131
7-benzyl-3-phenyl-1,3,6,8a-tetrahydro-[1,3]thiazolo[3,4-a]pyrazine-5,8-dione
CID 44827800
1-benzyl-3-(2,2-difluoroethyl)piperidine-2,5-dione
CID 162049696
1-benzyl-3-methyl-4-(4-methylpiperazin-1-yl)pyrrolidin-2-one
CID 67896341
1,7,10,16-tetrabenzyl-4,13-dimethyl-1,4,7,10,13,16-hexazacyclooctadecane-2,6,11,15-tetrone
CID 10676220
1,3-dibenzyl-5-phenyl-1,3-diazinan-2-one
CID 59057333
(1R,2R,6S)-3-benzyl-2-phenyl-7-oxa-3-azabicyclo[4.1.0]heptan-4-one
CID 101377362

Frequently Asked Questions

What is the IUPAC name of (1R,3R,8aS)-7-benzyl-1-methyl-3-phenyl-5-sulfanylidene-1,3,6,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyrazin-8-one?
The IUPAC name of (1R,3R,8aS)-7-benzyl-1-methyl-3-phenyl-5-sulfanylidene-1,3,6,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyrazin-8-one (CID 11256682) is (1R,3R,8aS)-7-benzyl-1-methyl-3-phenyl-5-sulfanylidene-1,3,6,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyrazin-8-one.
What is the SMILES notation for (1R,3R,8aS)-7-benzyl-1-methyl-3-phenyl-5-sulfanylidene-1,3,6,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyrazin-8-one?
The canonical SMILES for (1R,3R,8aS)-7-benzyl-1-methyl-3-phenyl-5-sulfanylidene-1,3,6,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyrazin-8-one is C[C@H]1O[C@H](c2ccccc2)N2C(=S)CN(Cc3ccccc3)C(=O)[C@H]12.
What is the InChIKey of (1R,3R,8aS)-7-benzyl-1-methyl-3-phenyl-5-sulfanylidene-1,3,6,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyrazin-8-one?
The InChIKey is AEVXECFQHVFYPC-HEFCMCLBSA-N. The full InChI is InChI=1S/C20H20N2O2S/c1-14-18-19(23)21(12-15-8-4-2-5-9-15)13-17(25)22(18)20(24-14)16-10-6-3-7-11-16/h2-11,14,18,20H,12-13H2,1H3/t14-,18+,20-/m1/s1.
What are the key properties of (1R,3R,8aS)-7-benzyl-1-methyl-3-phenyl-5-sulfanylidene-1,3,6,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyrazin-8-one?
(1R,3R,8aS)-7-benzyl-1-methyl-3-phenyl-5-sulfanylidene-1,3,6,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyrazin-8-one has a molecular weight of 352.46 g/mol, XLogP of 3.14, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R,8aS)-7-benzyl-1-methyl-3-phenyl-5-sulfanylidene-1,3,6,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyrazin-8-one is sourced from PubChem (CID 11256682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).