N-[(7S,8aS)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-2-(2-methylphenyl)sulfanylacetamide

C16H19N3O3S — CID 56865483

IUPACN-[(7S,8aS)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-2-(2-methylphenyl)sulfanylacetamide
SMILESCc1ccccc1SCC(=O)N[C@H]1C[C@H]2C(=O)NCC(=O)N2C1
InChIInChI=1S/C16H19N3O3S/c1-10-4-2-3-5-13(10)23-9-14(20)18-11-6-12-16(22)17-7-15(21)19(12)8-11/h2-5,11-12H,6-9H2,1H3,(H,17,22)(H,18,20)/t11-,12-/m0/s1
InChIKeyDKRJNLOQKSSQTM-RYUDHWBXSA-N
MW333.41 g/mol
LogP0.30
Rot. Bonds4

About N-[(7S,8aS)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-2-(2-methylphenyl)sulfanylacetamide

N-[(7S,8aS)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-2-(2-methylphenyl)sulfanylacetamide (PubChem CID 56865483) has the molecular formula C16H19N3O3S and a molecular weight of 333.41 g/mol. Its IUPAC name is N-[(7S,8aS)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-2-(2-methylphenyl)sulfanylacetamide.

Molecular Properties

Compound NameN-[(7S,8aS)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-2-(2-methylphenyl)sulfanylacetamide
PubChem CID56865483
Molecular FormulaC16H19N3O3S
Molecular Weight333.41 g/mol
Exact Mass333.11
IUPAC NameN-[(7S,8aS)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-2-(2-methylphenyl)sulfanylacetamide
SMILESCc1ccccc1SCC(=O)N[C@H]1C[C@H]2C(=O)NCC(=O)N2C1
InChIInChI=1S/C16H19N3O3S/c1-10-4-2-3-5-13(10)23-9-14(20)18-11-6-12-16(22)17-7-15(21)19(12)8-11/h2-5,11-12H,6-9H2,1H3,(H,17,22)(H,18,20)/t11-,12-/m0/s1
InChIKeyDKRJNLOQKSSQTM-RYUDHWBXSA-N
XLogP0.30
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.41
LogP ≤ 50.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[(7S,8aS)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-2-(2-methylphenyl)sulfanylacetamide with MolForge

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Related Compounds

N-[(7R,8aS)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-3-(1H-indol-3-yl)propanamide
CID 50976722
2-(2-methylphenyl)sulfanyl-N-(2-methylpiperidin-4-yl)acetamide
CID 120600777
N-[(7S,8aS)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-4-(4,6-dimethylpyrimidin-2-yl)benzamide
CID 121494874
N-[(7R,8aS)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-4-propan-2-yl-1,3-thiazole-2-carboxamide
CID 50975867
N-[(7S,8aS)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-2-amino-6-(2-methylpropyl)pyrimidine-4-carboxamide
CID 56751755
N-(1-benzylpiperidin-4-yl)-2-(2-methylphenyl)sulfanylacetamide
CID 26691346
2-(2-methylphenyl)sulfanyl-N-[4-(1,2,4-triazol-4-yl)cyclohexyl]acetamide
CID 56720545
N-[(3R,4R)-3-hydroxypiperidin-4-yl]-2-(2-methylphenyl)sulfanylacetamide
CID 70778374
2-(2-methylphenyl)sulfanyl-N-(3-methylpiperidin-4-yl)acetamide
CID 120556800
N-(1,4-dioxo-3,6,7,8,9,9a-hexahydro-2H-pyrido[1,2-a]pyrazin-8-yl)thiophene-2-carboxamide
CID 3870730
(1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl) benzoate
CID 69474789
2-(2-methylphenyl)sulfanyl-N-[(3S)-1-(pyridin-3-ylmethyl)piperidin-3-yl]acetamide
CID 124749391

Frequently Asked Questions

What is the IUPAC name of N-[(7S,8aS)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-2-(2-methylphenyl)sulfanylacetamide?
The IUPAC name of N-[(7S,8aS)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-2-(2-methylphenyl)sulfanylacetamide (CID 56865483) is N-[(7S,8aS)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-2-(2-methylphenyl)sulfanylacetamide.
What is the SMILES notation for N-[(7S,8aS)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-2-(2-methylphenyl)sulfanylacetamide?
The canonical SMILES for N-[(7S,8aS)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-2-(2-methylphenyl)sulfanylacetamide is Cc1ccccc1SCC(=O)N[C@H]1C[C@H]2C(=O)NCC(=O)N2C1.
What is the InChIKey of N-[(7S,8aS)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-2-(2-methylphenyl)sulfanylacetamide?
The InChIKey is DKRJNLOQKSSQTM-RYUDHWBXSA-N. The full InChI is InChI=1S/C16H19N3O3S/c1-10-4-2-3-5-13(10)23-9-14(20)18-11-6-12-16(22)17-7-15(21)19(12)8-11/h2-5,11-12H,6-9H2,1H3,(H,17,22)(H,18,20)/t11-,12-/m0/s1.
What are the key properties of N-[(7S,8aS)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-2-(2-methylphenyl)sulfanylacetamide?
N-[(7S,8aS)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-2-(2-methylphenyl)sulfanylacetamide has a molecular weight of 333.41 g/mol, XLogP of 0.30, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(7S,8aS)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-2-(2-methylphenyl)sulfanylacetamide is sourced from PubChem (CID 56865483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).