2-[(4-amino-6-oxo-1,3-diazinan-2-yl)sulfanyl]-N-(1,3-benzodioxol-5-yl)acetamide

C13H16N4O4S — CID 78208831

IUPAC2-[(4-amino-6-oxo-1,3-diazinan-2-yl)sulfanyl]-N-(1,3-benzodioxol-5-yl)acetamide
SMILESNC1CC(=O)NC(SCC(=O)Nc2ccc3c(c2)OCO3)N1
InChIInChI=1S/C13H16N4O4S/c14-10-4-11(18)17-13(16-10)22-5-12(19)15-7-1-2-8-9(3-7)21-6-20-8/h1-3,10,13,16H,4-6,14H2,(H,15,19)(H,17,18)
InChIKeyDAUVHOZBZJIECI-UHFFFAOYSA-N
MW324.36 g/mol
LogP-0.24
Rot. Bonds4

About 2-[(4-amino-6-oxo-1,3-diazinan-2-yl)sulfanyl]-N-(1,3-benzodioxol-5-yl)acetamide

2-[(4-amino-6-oxo-1,3-diazinan-2-yl)sulfanyl]-N-(1,3-benzodioxol-5-yl)acetamide (PubChem CID 78208831) has the molecular formula C13H16N4O4S and a molecular weight of 324.36 g/mol. Its IUPAC name is 2-[(4-amino-6-oxo-1,3-diazinan-2-yl)sulfanyl]-N-(1,3-benzodioxol-5-yl)acetamide.

Molecular Properties

Compound Name2-[(4-amino-6-oxo-1,3-diazinan-2-yl)sulfanyl]-N-(1,3-benzodioxol-5-yl)acetamide
PubChem CID78208831
Molecular FormulaC13H16N4O4S
Molecular Weight324.36 g/mol
Exact Mass324.09
IUPAC Name2-[(4-amino-6-oxo-1,3-diazinan-2-yl)sulfanyl]-N-(1,3-benzodioxol-5-yl)acetamide
SMILESNC1CC(=O)NC(SCC(=O)Nc2ccc3c(c2)OCO3)N1
InChIInChI=1S/C13H16N4O4S/c14-10-4-11(18)17-13(16-10)22-5-12(19)15-7-1-2-8-9(3-7)21-6-20-8/h1-3,10,13,16H,4-6,14H2,(H,15,19)(H,17,18)
InChIKeyDAUVHOZBZJIECI-UHFFFAOYSA-N
XLogP-0.24
TPSA114.71 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.36
LogP ≤ 5-0.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 2-[(4-amino-6-oxo-1,3-diazinan-2-yl)sulfanyl]-N-(1,3-benzodioxol-5-yl)acetamide with MolForge

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Related Compounds

N-(1,3-benzodioxol-5-yl)-2-[(4-oxo-6-phenyl-1,3-diazinan-2-yl)sulfanyl]acetamide
CID 78232073
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[4-oxo-6-(trifluoromethyl)-1,3-diazinan-2-yl]sulfanyl]acetamide
CID 78497147
2-[(4-amino-6-oxo-1,3-diazinan-2-yl)sulfanyl]-N-(4-sulfamoylphenyl)acetamide
CID 78249510
N-(1,3-benzodioxol-5-yl)-2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylacetamide
CID 9042669
N-(1,3-benzodioxol-5-yl)-2-methylsulfanylacetamide
CID 8700974
2-amino-N-(1,3-benzodioxol-5-yl)acetamide
CID 22690417
N-(1,3-benzodioxol-5-yl)-2-[[(3S)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]sulfanyl]acetamide
CID 42234677
2-(8-azabicyclo[3.2.1]octan-3-yl)-N-(1,3-benzodioxol-5-yl)acetamide;hydrochloride
CID 119668960
N-(1,3-benzodioxol-5-yl)-2-cyclohexylacetamide
CID 1072428
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] N'-aminocarbamimidothioate
CID 77060708
2-(2-aminophenyl)sulfanyl-N-(1,3-benzodioxol-5-yl)acetamide
CID 859487
N-(1,3-benzodioxol-5-yl)-2-(oxan-2-yl)acetamide
CID 110426347

Frequently Asked Questions

What is the IUPAC name of 2-[(4-amino-6-oxo-1,3-diazinan-2-yl)sulfanyl]-N-(1,3-benzodioxol-5-yl)acetamide?
The IUPAC name of 2-[(4-amino-6-oxo-1,3-diazinan-2-yl)sulfanyl]-N-(1,3-benzodioxol-5-yl)acetamide (CID 78208831) is 2-[(4-amino-6-oxo-1,3-diazinan-2-yl)sulfanyl]-N-(1,3-benzodioxol-5-yl)acetamide.
What is the SMILES notation for 2-[(4-amino-6-oxo-1,3-diazinan-2-yl)sulfanyl]-N-(1,3-benzodioxol-5-yl)acetamide?
The canonical SMILES for 2-[(4-amino-6-oxo-1,3-diazinan-2-yl)sulfanyl]-N-(1,3-benzodioxol-5-yl)acetamide is NC1CC(=O)NC(SCC(=O)Nc2ccc3c(c2)OCO3)N1.
What is the InChIKey of 2-[(4-amino-6-oxo-1,3-diazinan-2-yl)sulfanyl]-N-(1,3-benzodioxol-5-yl)acetamide?
The InChIKey is DAUVHOZBZJIECI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O4S/c14-10-4-11(18)17-13(16-10)22-5-12(19)15-7-1-2-8-9(3-7)21-6-20-8/h1-3,10,13,16H,4-6,14H2,(H,15,19)(H,17,18).
What are the key properties of 2-[(4-amino-6-oxo-1,3-diazinan-2-yl)sulfanyl]-N-(1,3-benzodioxol-5-yl)acetamide?
2-[(4-amino-6-oxo-1,3-diazinan-2-yl)sulfanyl]-N-(1,3-benzodioxol-5-yl)acetamide has a molecular weight of 324.36 g/mol, XLogP of -0.24, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-amino-6-oxo-1,3-diazinan-2-yl)sulfanyl]-N-(1,3-benzodioxol-5-yl)acetamide is sourced from PubChem (CID 78208831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).