N-(3-methyl-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-8-yl)-2-methylsulfanylacetamide

C11H17N3O3S — CID 3788382

IUPACN-(3-methyl-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-8-yl)-2-methylsulfanylacetamide
SMILESCSCC(=O)NC1CCN2C(=O)C(C)NC(=O)C12
InChIInChI=1S/C11H17N3O3S/c1-6-11(17)14-4-3-7(9(14)10(16)12-6)13-8(15)5-18-2/h6-7,9H,3-5H2,1-2H3,(H,12,16)(H,13,15)
InChIKeyJVYKVPSGSGONKR-UHFFFAOYSA-N
MW271.34 g/mol
LogP-1.05
Rot. Bonds3

About N-(3-methyl-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-8-yl)-2-methylsulfanylacetamide

N-(3-methyl-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-8-yl)-2-methylsulfanylacetamide (PubChem CID 3788382) has the molecular formula C11H17N3O3S and a molecular weight of 271.34 g/mol. Its IUPAC name is N-(3-methyl-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-8-yl)-2-methylsulfanylacetamide.

Molecular Properties

Compound NameN-(3-methyl-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-8-yl)-2-methylsulfanylacetamide
PubChem CID3788382
Molecular FormulaC11H17N3O3S
Molecular Weight271.34 g/mol
Exact Mass271.10
IUPAC NameN-(3-methyl-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-8-yl)-2-methylsulfanylacetamide
SMILESCSCC(=O)NC1CCN2C(=O)C(C)NC(=O)C12
InChIInChI=1S/C11H17N3O3S/c1-6-11(17)14-4-3-7(9(14)10(16)12-6)13-8(15)5-18-2/h6-7,9H,3-5H2,1-2H3,(H,12,16)(H,13,15)
InChIKeyJVYKVPSGSGONKR-UHFFFAOYSA-N
XLogP-1.05
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.34
LogP ≤ 5-1.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-Methyl-octahydropyrrolo(1,2-a)piperazine-1,4-dione
CID 6428987
(2S)-aminobutyryl-L-proline 3-methylthiopropylamide
CID 11666411
((2S,4S)-4-(4-methylpiperazin-1-yl)pyrrolidin-2-yl)(thiazolidin-3-yl)methanone
CID 44439327
(3R,8aR)-3-(2-methylsulfanylethyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
CID 5325718
Cyclo(-Met-Pro)
CID 6502027
Cyclo(-D-Ala-L-Pro)
CID 11902953
Cyclo-Met-Pro-diketopiperazine
CID 6428989
(3S,8aR)-3-methyl-2,3,6,7,8,8a-hexahydropyrrolo(1,2-a)pyrazine-1,4-dione
CID 5325711
(3S,8As)-3-Methylhexahydropyrrolo(1,2-A)Pyrazine-1,4-Dione
CID 13879951
(3S,6R,8aR)-5-oxo-6-(pyrrolidine-2-carbonylamino)-2,3,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxamide
CID 44315838
Bacillusamide A
CID 50915221
Cyclo(L-Pro-L-OMet)
CID 102224092

Frequently Asked Questions

What is the IUPAC name of N-(3-methyl-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-8-yl)-2-methylsulfanylacetamide?
The IUPAC name of N-(3-methyl-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-8-yl)-2-methylsulfanylacetamide (CID 3788382) is N-(3-methyl-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-8-yl)-2-methylsulfanylacetamide.
What is the SMILES notation for N-(3-methyl-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-8-yl)-2-methylsulfanylacetamide?
The canonical SMILES for N-(3-methyl-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-8-yl)-2-methylsulfanylacetamide is CSCC(=O)NC1CCN2C(=O)C(C)NC(=O)C12.
What is the InChIKey of N-(3-methyl-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-8-yl)-2-methylsulfanylacetamide?
The InChIKey is JVYKVPSGSGONKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O3S/c1-6-11(17)14-4-3-7(9(14)10(16)12-6)13-8(15)5-18-2/h6-7,9H,3-5H2,1-2H3,(H,12,16)(H,13,15).
What are the key properties of N-(3-methyl-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-8-yl)-2-methylsulfanylacetamide?
N-(3-methyl-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-8-yl)-2-methylsulfanylacetamide has a molecular weight of 271.34 g/mol, XLogP of -1.05, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methyl-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-8-yl)-2-methylsulfanylacetamide is sourced from PubChem (CID 3788382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).