2-[1-benzylsulfonyl-4,7-dioxo-8-(3-phenylpropyl)-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazin-6-yl]acetamide

C24H28N4O6S — CID 45377027

IUPAC2-[1-benzylsulfonyl-4,7-dioxo-8-(3-phenylpropyl)-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazin-6-yl]acetamide
SMILESNC(=O)CC1C(=O)N(CCCc2ccccc2)CC2N1C(=O)CON2S(=O)(=O)Cc1ccccc1
InChIInChI=1S/C24H28N4O6S/c25-21(29)14-20-24(31)26(13-7-12-18-8-3-1-4-9-18)15-22-27(20)23(30)16-34-28(22)35(32,33)17-19-10-5-2-6-11-19/h1-6,8-11,20,22H,7,12-17H2,(H2,25,29)
InChIKeyYSLPJGYXMUCDQR-UHFFFAOYSA-N
MW500.58 g/mol
LogP0.64
Rot. Bonds9

About 2-[1-benzylsulfonyl-4,7-dioxo-8-(3-phenylpropyl)-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazin-6-yl]acetamide

2-[1-benzylsulfonyl-4,7-dioxo-8-(3-phenylpropyl)-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazin-6-yl]acetamide (PubChem CID 45377027) has the molecular formula C24H28N4O6S and a molecular weight of 500.58 g/mol. Its IUPAC name is 2-[1-benzylsulfonyl-4,7-dioxo-8-(3-phenylpropyl)-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazin-6-yl]acetamide.

Molecular Properties

Compound Name2-[1-benzylsulfonyl-4,7-dioxo-8-(3-phenylpropyl)-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazin-6-yl]acetamide
PubChem CID45377027
Molecular FormulaC24H28N4O6S
Molecular Weight500.58 g/mol
Exact Mass500.17
IUPAC Name2-[1-benzylsulfonyl-4,7-dioxo-8-(3-phenylpropyl)-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazin-6-yl]acetamide
SMILESNC(=O)CC1C(=O)N(CCCc2ccccc2)CC2N1C(=O)CON2S(=O)(=O)Cc1ccccc1
InChIInChI=1S/C24H28N4O6S/c25-21(29)14-20-24(31)26(13-7-12-18-8-3-1-4-9-18)15-22-27(20)23(30)16-34-28(22)35(32,33)17-19-10-5-2-6-11-19/h1-6,8-11,20,22H,7,12-17H2,(H2,25,29)
InChIKeyYSLPJGYXMUCDQR-UHFFFAOYSA-N
XLogP0.64
TPSA130.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.58
LogP ≤ 50.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[1-benzylsulfonyl-4,7-dioxo-8-(3-phenylpropyl)-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazin-6-yl]acetamide with MolForge

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Related Compounds

2-[1-methylsulfonyl-3-oxo-4-(3-phenylpropyl)piperazin-2-yl]acetic acid
CID 110284456
2-[(6S,9aS)-1-[(4-methoxyphenyl)methylcarbamoyl]-2-methyl-4,7-dioxo-8-(3-phenylpropyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]acetic acid
CID 58888637
3-[6-(naphthalen-2-ylmethyl)-4,7-dioxo-1-phenylmethoxycarbonyl-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazin-8-yl]propanoic acid
CID 45376895
2-[2-benzylsulfonyl-1-[6-(4-fluorophenyl)hexyl]-4-oxoazetidin-3-yl]acetamide
CID 54453930
2-(4-hydroxyphenyl)ethyl (6S,9aS)-4,7-dioxo-8-pentyl-6-(2-phenylethyl)-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate
CID 10029244
2-[1-(4-methylphenyl)sulfonyl-3-oxo-4-(3-phenylpropyl)piperazin-2-yl]acetic acid
CID 110284490
[5-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]methanesulfonyl chloride
CID 168673658
2-[(6S)-1-(butylcarbamoyl)-2-[(3-fluorophenyl)methyl]-4,7-dioxo-8-(4-phenylbutyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]acetic acid
CID 70987994
(3R)-3-amino-1-(3-phenylpropyl)pyrrolidin-2-one
CID 94237309
2-[(6S,9aS)-1-(benzylcarbamoyl)-8-(3-methoxypropyl)-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]acetic acid
CID 58887905
(5S)-1-[(2S)-2-amino-2-cyclohexylacetyl]-5-benzyl-7-(2-phenylethyl)-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazine-3,6-dione
CID 142708874
(5S,8aR)-1-[(2S)-2-amino-2-cyclohexylacetyl]-5-benzyl-7-(2-phenylethyl)-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazine-3,6-dione
CID 142708859

Frequently Asked Questions

What is the IUPAC name of 2-[1-benzylsulfonyl-4,7-dioxo-8-(3-phenylpropyl)-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazin-6-yl]acetamide?
The IUPAC name of 2-[1-benzylsulfonyl-4,7-dioxo-8-(3-phenylpropyl)-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazin-6-yl]acetamide (CID 45377027) is 2-[1-benzylsulfonyl-4,7-dioxo-8-(3-phenylpropyl)-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazin-6-yl]acetamide.
What is the SMILES notation for 2-[1-benzylsulfonyl-4,7-dioxo-8-(3-phenylpropyl)-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazin-6-yl]acetamide?
The canonical SMILES for 2-[1-benzylsulfonyl-4,7-dioxo-8-(3-phenylpropyl)-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazin-6-yl]acetamide is NC(=O)CC1C(=O)N(CCCc2ccccc2)CC2N1C(=O)CON2S(=O)(=O)Cc1ccccc1.
What is the InChIKey of 2-[1-benzylsulfonyl-4,7-dioxo-8-(3-phenylpropyl)-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazin-6-yl]acetamide?
The InChIKey is YSLPJGYXMUCDQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O6S/c25-21(29)14-20-24(31)26(13-7-12-18-8-3-1-4-9-18)15-22-27(20)23(30)16-34-28(22)35(32,33)17-19-10-5-2-6-11-19/h1-6,8-11,20,22H,7,12-17H2,(H2,25,29).
What are the key properties of 2-[1-benzylsulfonyl-4,7-dioxo-8-(3-phenylpropyl)-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazin-6-yl]acetamide?
2-[1-benzylsulfonyl-4,7-dioxo-8-(3-phenylpropyl)-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazin-6-yl]acetamide has a molecular weight of 500.58 g/mol, XLogP of 0.64, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-benzylsulfonyl-4,7-dioxo-8-(3-phenylpropyl)-9,9a-dihydro-6H-pyrazino[2,1-c][1,2,4]oxadiazin-6-yl]acetamide is sourced from PubChem (CID 45377027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).