1-[(2-amino-1,3-thiazol-5-yl)methyl]-4-methylpiperazine-2,3-dione

C9H12N4O2S — CID 79774466

IUPAC1-[(2-amino-1,3-thiazol-5-yl)methyl]-4-methylpiperazine-2,3-dione
SMILESCN1CCN(Cc2cnc(N)s2)C(=O)C1=O
InChIInChI=1S/C9H12N4O2S/c1-12-2-3-13(8(15)7(12)14)5-6-4-11-9(10)16-6/h4H,2-3,5H2,1H3,(H2,10,11)
InChIKeySYNREPITHRHPGX-UHFFFAOYSA-N
MW240.29 g/mol
LogP-0.47
Rot. Bonds2

About 1-[(2-amino-1,3-thiazol-5-yl)methyl]-4-methylpiperazine-2,3-dione

1-[(2-amino-1,3-thiazol-5-yl)methyl]-4-methylpiperazine-2,3-dione (PubChem CID 79774466) has the molecular formula C9H12N4O2S and a molecular weight of 240.29 g/mol. Its IUPAC name is 1-[(2-amino-1,3-thiazol-5-yl)methyl]-4-methylpiperazine-2,3-dione.

Molecular Properties

Compound Name1-[(2-amino-1,3-thiazol-5-yl)methyl]-4-methylpiperazine-2,3-dione
PubChem CID79774466
Molecular FormulaC9H12N4O2S
Molecular Weight240.29 g/mol
Exact Mass240.07
IUPAC Name1-[(2-amino-1,3-thiazol-5-yl)methyl]-4-methylpiperazine-2,3-dione
SMILESCN1CCN(Cc2cnc(N)s2)C(=O)C1=O
InChIInChI=1S/C9H12N4O2S/c1-12-2-3-13(8(15)7(12)14)5-6-4-11-9(10)16-6/h4H,2-3,5H2,1H3,(H2,10,11)
InChIKeySYNREPITHRHPGX-UHFFFAOYSA-N
XLogP-0.47
TPSA79.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.29
LogP ≤ 5-0.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-amino-1,3-thiazol-5-yl)methyl]-4-methylpiperazine-2,3-dione?
The IUPAC name of 1-[(2-amino-1,3-thiazol-5-yl)methyl]-4-methylpiperazine-2,3-dione (CID 79774466) is 1-[(2-amino-1,3-thiazol-5-yl)methyl]-4-methylpiperazine-2,3-dione.
What is the SMILES notation for 1-[(2-amino-1,3-thiazol-5-yl)methyl]-4-methylpiperazine-2,3-dione?
The canonical SMILES for 1-[(2-amino-1,3-thiazol-5-yl)methyl]-4-methylpiperazine-2,3-dione is CN1CCN(Cc2cnc(N)s2)C(=O)C1=O.
What is the InChIKey of 1-[(2-amino-1,3-thiazol-5-yl)methyl]-4-methylpiperazine-2,3-dione?
The InChIKey is SYNREPITHRHPGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N4O2S/c1-12-2-3-13(8(15)7(12)14)5-6-4-11-9(10)16-6/h4H,2-3,5H2,1H3,(H2,10,11).
What are the key properties of 1-[(2-amino-1,3-thiazol-5-yl)methyl]-4-methylpiperazine-2,3-dione?
1-[(2-amino-1,3-thiazol-5-yl)methyl]-4-methylpiperazine-2,3-dione has a molecular weight of 240.29 g/mol, XLogP of -0.47, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-amino-1,3-thiazol-5-yl)methyl]-4-methylpiperazine-2,3-dione is sourced from PubChem (CID 79774466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).