1-[(5-chlorothiadiazol-4-yl)methyl]azepane-2,7-dione

C9H10ClN3O2S — CID 43625603

IUPAC1-[(5-chlorothiadiazol-4-yl)methyl]azepane-2,7-dione
SMILESO=C1CCCCC(=O)N1Cc1nnsc1Cl
InChIInChI=1S/C9H10ClN3O2S/c10-9-6(11-12-16-9)5-13-7(14)3-1-2-4-8(13)15/h1-5H2
InChIKeyXQAFUEHBHMWXGI-UHFFFAOYSA-N
MW259.72 g/mol
LogP1.62
Rot. Bonds2

About 1-[(5-chlorothiadiazol-4-yl)methyl]azepane-2,7-dione

1-[(5-chlorothiadiazol-4-yl)methyl]azepane-2,7-dione (PubChem CID 43625603) has the molecular formula C9H10ClN3O2S and a molecular weight of 259.72 g/mol. Its IUPAC name is 1-[(5-chlorothiadiazol-4-yl)methyl]azepane-2,7-dione.

Molecular Properties

Compound Name1-[(5-chlorothiadiazol-4-yl)methyl]azepane-2,7-dione
PubChem CID43625603
Molecular FormulaC9H10ClN3O2S
Molecular Weight259.72 g/mol
Exact Mass259.02
IUPAC Name1-[(5-chlorothiadiazol-4-yl)methyl]azepane-2,7-dione
SMILESO=C1CCCCC(=O)N1Cc1nnsc1Cl
InChIInChI=1S/C9H10ClN3O2S/c10-9-6(11-12-16-9)5-13-7(14)3-1-2-4-8(13)15/h1-5H2
InChIKeyXQAFUEHBHMWXGI-UHFFFAOYSA-N
XLogP1.62
TPSA63.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.72
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[(5-chlorothiadiazol-4-yl)methyl]azepane-2,7-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(5-chlorothiadiazol-4-yl)methyl]azepane-2,7-dione?
The IUPAC name of 1-[(5-chlorothiadiazol-4-yl)methyl]azepane-2,7-dione (CID 43625603) is 1-[(5-chlorothiadiazol-4-yl)methyl]azepane-2,7-dione.
What is the SMILES notation for 1-[(5-chlorothiadiazol-4-yl)methyl]azepane-2,7-dione?
The canonical SMILES for 1-[(5-chlorothiadiazol-4-yl)methyl]azepane-2,7-dione is O=C1CCCCC(=O)N1Cc1nnsc1Cl.
What is the InChIKey of 1-[(5-chlorothiadiazol-4-yl)methyl]azepane-2,7-dione?
The InChIKey is XQAFUEHBHMWXGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10ClN3O2S/c10-9-6(11-12-16-9)5-13-7(14)3-1-2-4-8(13)15/h1-5H2.
What are the key properties of 1-[(5-chlorothiadiazol-4-yl)methyl]azepane-2,7-dione?
1-[(5-chlorothiadiazol-4-yl)methyl]azepane-2,7-dione has a molecular weight of 259.72 g/mol, XLogP of 1.62, 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]azepane-2,7-dione is sourced from PubChem (CID 43625603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).