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

C8H9ClN4O2S — CID 62927392

IUPAC1-[(5-chlorothiadiazol-4-yl)methyl]-4-methylpiperazine-2,3-dione
SMILESCN1CCN(Cc2nnsc2Cl)C(=O)C1=O
InChIInChI=1S/C8H9ClN4O2S/c1-12-2-3-13(8(15)7(12)14)4-5-6(9)16-11-10-5/h2-4H2,1H3
InChIKeyLVCBQMHJWLRQNE-UHFFFAOYSA-N
MW260.71 g/mol
LogP-0.01
Rot. Bonds2

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

1-[(5-chlorothiadiazol-4-yl)methyl]-4-methylpiperazine-2,3-dione (PubChem CID 62927392) has the molecular formula C8H9ClN4O2S and a molecular weight of 260.71 g/mol. Its IUPAC name is 1-[(5-chlorothiadiazol-4-yl)methyl]-4-methylpiperazine-2,3-dione.

Molecular Properties

Compound Name1-[(5-chlorothiadiazol-4-yl)methyl]-4-methylpiperazine-2,3-dione
PubChem CID62927392
Molecular FormulaC8H9ClN4O2S
Molecular Weight260.71 g/mol
Exact Mass260.01
IUPAC Name1-[(5-chlorothiadiazol-4-yl)methyl]-4-methylpiperazine-2,3-dione
SMILESCN1CCN(Cc2nnsc2Cl)C(=O)C1=O
InChIInChI=1S/C8H9ClN4O2S/c1-12-2-3-13(8(15)7(12)14)4-5-6(9)16-11-10-5/h2-4H2,1H3
InChIKeyLVCBQMHJWLRQNE-UHFFFAOYSA-N
XLogP-0.01
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.71
LogP ≤ 5-0.01
H-Bond Donors ≤ 50
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-[(5-chlorothiadiazol-4-yl)methyl]-4-methylpiperazine-2,3-dione?
The IUPAC name of 1-[(5-chlorothiadiazol-4-yl)methyl]-4-methylpiperazine-2,3-dione (CID 62927392) is 1-[(5-chlorothiadiazol-4-yl)methyl]-4-methylpiperazine-2,3-dione.
What is the SMILES notation for 1-[(5-chlorothiadiazol-4-yl)methyl]-4-methylpiperazine-2,3-dione?
The canonical SMILES for 1-[(5-chlorothiadiazol-4-yl)methyl]-4-methylpiperazine-2,3-dione is CN1CCN(Cc2nnsc2Cl)C(=O)C1=O.
What is the InChIKey of 1-[(5-chlorothiadiazol-4-yl)methyl]-4-methylpiperazine-2,3-dione?
The InChIKey is LVCBQMHJWLRQNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9ClN4O2S/c1-12-2-3-13(8(15)7(12)14)4-5-6(9)16-11-10-5/h2-4H2,1H3.
What are the key properties of 1-[(5-chlorothiadiazol-4-yl)methyl]-4-methylpiperazine-2,3-dione?
1-[(5-chlorothiadiazol-4-yl)methyl]-4-methylpiperazine-2,3-dione has a molecular weight of 260.71 g/mol, XLogP of -0.01, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-chlorothiadiazol-4-yl)methyl]-4-methylpiperazine-2,3-dione is sourced from PubChem (CID 62927392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).