1-[(4-amino-1,3-benzoxazol-2-yl)methyl]-4-methylpiperazine-2,3-dione

C13H14N4O3 — CID 79996082

IUPAC1-[(4-amino-1,3-benzoxazol-2-yl)methyl]-4-methylpiperazine-2,3-dione
SMILESCN1CCN(Cc2nc3c(N)cccc3o2)C(=O)C1=O
InChIInChI=1S/C13H14N4O3/c1-16-5-6-17(13(19)12(16)18)7-10-15-11-8(14)3-2-4-9(11)20-10/h2-4H,5-7,14H2,1H3
InChIKeyZNWFEGLMCCMELR-UHFFFAOYSA-N
MW274.28 g/mol
LogP0.21
Rot. Bonds2

About 1-[(4-amino-1,3-benzoxazol-2-yl)methyl]-4-methylpiperazine-2,3-dione

1-[(4-amino-1,3-benzoxazol-2-yl)methyl]-4-methylpiperazine-2,3-dione (PubChem CID 79996082) has the molecular formula C13H14N4O3 and a molecular weight of 274.28 g/mol. Its IUPAC name is 1-[(4-amino-1,3-benzoxazol-2-yl)methyl]-4-methylpiperazine-2,3-dione.

Molecular Properties

Compound Name1-[(4-amino-1,3-benzoxazol-2-yl)methyl]-4-methylpiperazine-2,3-dione
PubChem CID79996082
Molecular FormulaC13H14N4O3
Molecular Weight274.28 g/mol
Exact Mass274.11
IUPAC Name1-[(4-amino-1,3-benzoxazol-2-yl)methyl]-4-methylpiperazine-2,3-dione
SMILESCN1CCN(Cc2nc3c(N)cccc3o2)C(=O)C1=O
InChIInChI=1S/C13H14N4O3/c1-16-5-6-17(13(19)12(16)18)7-10-15-11-8(14)3-2-4-9(11)20-10/h2-4H,5-7,14H2,1H3
InChIKeyZNWFEGLMCCMELR-UHFFFAOYSA-N
XLogP0.21
TPSA92.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.28
LogP ≤ 50.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-amino-1,3-benzoxazol-2-yl)methyl]-4-methylpiperazine-2,3-dione?
The IUPAC name of 1-[(4-amino-1,3-benzoxazol-2-yl)methyl]-4-methylpiperazine-2,3-dione (CID 79996082) is 1-[(4-amino-1,3-benzoxazol-2-yl)methyl]-4-methylpiperazine-2,3-dione.
What is the SMILES notation for 1-[(4-amino-1,3-benzoxazol-2-yl)methyl]-4-methylpiperazine-2,3-dione?
The canonical SMILES for 1-[(4-amino-1,3-benzoxazol-2-yl)methyl]-4-methylpiperazine-2,3-dione is CN1CCN(Cc2nc3c(N)cccc3o2)C(=O)C1=O.
What is the InChIKey of 1-[(4-amino-1,3-benzoxazol-2-yl)methyl]-4-methylpiperazine-2,3-dione?
The InChIKey is ZNWFEGLMCCMELR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O3/c1-16-5-6-17(13(19)12(16)18)7-10-15-11-8(14)3-2-4-9(11)20-10/h2-4H,5-7,14H2,1H3.
What are the key properties of 1-[(4-amino-1,3-benzoxazol-2-yl)methyl]-4-methylpiperazine-2,3-dione?
1-[(4-amino-1,3-benzoxazol-2-yl)methyl]-4-methylpiperazine-2,3-dione has a molecular weight of 274.28 g/mol, XLogP of 0.21, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-amino-1,3-benzoxazol-2-yl)methyl]-4-methylpiperazine-2,3-dione is sourced from PubChem (CID 79996082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).