3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-cycloheptylpyrrolidine-2,5-dione

C13H18N4O2S2 — CID 43638459

IUPAC3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-cycloheptylpyrrolidine-2,5-dione
SMILESNc1nnc(SC2CC(=O)N(C3CCCCCC3)C2=O)s1
InChIInChI=1S/C13H18N4O2S2/c14-12-15-16-13(21-12)20-9-7-10(18)17(11(9)19)8-5-3-1-2-4-6-8/h8-9H,1-7H2,(H2,14,15)
InChIKeyDPLZKLGELJBBJV-UHFFFAOYSA-N
MW326.45 g/mol
LogP2.06
Rot. Bonds3

About 3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-cycloheptylpyrrolidine-2,5-dione

3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-cycloheptylpyrrolidine-2,5-dione (PubChem CID 43638459) has the molecular formula C13H18N4O2S2 and a molecular weight of 326.45 g/mol. Its IUPAC name is 3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-cycloheptylpyrrolidine-2,5-dione.

Molecular Properties

Compound Name3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-cycloheptylpyrrolidine-2,5-dione
PubChem CID43638459
Molecular FormulaC13H18N4O2S2
Molecular Weight326.45 g/mol
Exact Mass326.09
IUPAC Name3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-cycloheptylpyrrolidine-2,5-dione
SMILESNc1nnc(SC2CC(=O)N(C3CCCCCC3)C2=O)s1
InChIInChI=1S/C13H18N4O2S2/c14-12-15-16-13(21-12)20-9-7-10(18)17(11(9)19)8-5-3-1-2-4-6-8/h8-9H,1-7H2,(H2,14,15)
InChIKeyDPLZKLGELJBBJV-UHFFFAOYSA-N
XLogP2.06
TPSA89.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.45
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-cycloheptylpyrrolidine-2,5-dione with MolForge

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

Launch Full Analysis

Related Compounds

1-[2-[(5-Amino-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]pyrrolidine-2,5-dione
CID 20454970
1-[2-[(5-Amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]pyrrolidin-2-one
CID 8633179
3-[(5-Amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-methylpyrrolidine-2,5-dione
CID 18893859
3-[(5-Amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-butan-2-ylpyrrolidine-2,5-dione
CID 43638451
3-[(5-Amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-propylpyrrolidine-2,5-dione
CID 43638452
3-[(5-Amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-propan-2-ylpyrrolidine-2,5-dione
CID 43638453
3-[(5-Amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-cyclopentylpyrrolidine-2,5-dione
CID 43638454
3-[(5-Amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-ethylpyrrolidine-2,5-dione
CID 43638455
3-[(5-Amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-cyclohexylpyrrolidine-2,5-dione
CID 43638456
3-[(5-Amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-cyclopropylpyrrolidine-2,5-dione
CID 43638457
3-[(5-Amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-pentan-3-ylpyrrolidine-2,5-dione
CID 43638460
1-(1-{[(5-Amino-1,3,4-thiadiazol-2-yl)thio]acetyl}piperidin-3-yl)pyrrolidin-2-one
CID 77096995

Frequently Asked Questions

What is the IUPAC name of 3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-cycloheptylpyrrolidine-2,5-dione?
The IUPAC name of 3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-cycloheptylpyrrolidine-2,5-dione (CID 43638459) is 3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-cycloheptylpyrrolidine-2,5-dione.
What is the SMILES notation for 3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-cycloheptylpyrrolidine-2,5-dione?
The canonical SMILES for 3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-cycloheptylpyrrolidine-2,5-dione is Nc1nnc(SC2CC(=O)N(C3CCCCCC3)C2=O)s1.
What is the InChIKey of 3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-cycloheptylpyrrolidine-2,5-dione?
The InChIKey is DPLZKLGELJBBJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O2S2/c14-12-15-16-13(21-12)20-9-7-10(18)17(11(9)19)8-5-3-1-2-4-6-8/h8-9H,1-7H2,(H2,14,15).
What are the key properties of 3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-cycloheptylpyrrolidine-2,5-dione?
3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-cycloheptylpyrrolidine-2,5-dione has a molecular weight of 326.45 g/mol, XLogP of 2.06, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-cycloheptylpyrrolidine-2,5-dione is sourced from PubChem (CID 43638459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).