2-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)-N-(1,3,4-thiadiazol-2-yl)propanamide

C15H16N4O3S — CID 53276725

IUPAC2-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)-N-(1,3,4-thiadiazol-2-yl)propanamide
SMILESCC(C(=O)Nc1nncs1)N1C(=O)C2C3C=CC(CC3)C2C1=O
InChIInChI=1S/C15H16N4O3S/c1-7(12(20)17-15-18-16-6-23-15)19-13(21)10-8-2-3-9(5-4-8)11(10)14(19)22/h2-3,6-11H,4-5H2,1H3,(H,17,18,20)
InChIKeyNHGXBDFHLKYHCN-UHFFFAOYSA-N
MW332.39 g/mol
LogP1.06
Rot. Bonds3

About 2-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)-N-(1,3,4-thiadiazol-2-yl)propanamide

2-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)-N-(1,3,4-thiadiazol-2-yl)propanamide (PubChem CID 53276725) has the molecular formula C15H16N4O3S and a molecular weight of 332.39 g/mol. Its IUPAC name is 2-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)-N-(1,3,4-thiadiazol-2-yl)propanamide.

Molecular Properties

Compound Name2-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)-N-(1,3,4-thiadiazol-2-yl)propanamide
PubChem CID53276725
Molecular FormulaC15H16N4O3S
Molecular Weight332.39 g/mol
Exact Mass332.09
IUPAC Name2-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)-N-(1,3,4-thiadiazol-2-yl)propanamide
SMILESCC(C(=O)Nc1nncs1)N1C(=O)C2C3C=CC(CC3)C2C1=O
InChIInChI=1S/C15H16N4O3S/c1-7(12(20)17-15-18-16-6-23-15)19-13(21)10-8-2-3-9(5-4-8)11(10)14(19)22/h2-3,6-11H,4-5H2,1H3,(H,17,18,20)
InChIKeyNHGXBDFHLKYHCN-UHFFFAOYSA-N
XLogP1.06
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.39
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)-N-(1,3,4-thiadiazol-2-yl)propanamide 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 2-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)-N-(1,3,4-thiadiazol-2-yl)propanamide?
The IUPAC name of 2-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)-N-(1,3,4-thiadiazol-2-yl)propanamide (CID 53276725) is 2-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)-N-(1,3,4-thiadiazol-2-yl)propanamide.
What is the SMILES notation for 2-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)-N-(1,3,4-thiadiazol-2-yl)propanamide?
The canonical SMILES for 2-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)-N-(1,3,4-thiadiazol-2-yl)propanamide is CC(C(=O)Nc1nncs1)N1C(=O)C2C3C=CC(CC3)C2C1=O.
What is the InChIKey of 2-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)-N-(1,3,4-thiadiazol-2-yl)propanamide?
The InChIKey is NHGXBDFHLKYHCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4O3S/c1-7(12(20)17-15-18-16-6-23-15)19-13(21)10-8-2-3-9(5-4-8)11(10)14(19)22/h2-3,6-11H,4-5H2,1H3,(H,17,18,20).
What are the key properties of 2-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)-N-(1,3,4-thiadiazol-2-yl)propanamide?
2-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)-N-(1,3,4-thiadiazol-2-yl)propanamide has a molecular weight of 332.39 g/mol, XLogP of 1.06, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)-N-(1,3,4-thiadiazol-2-yl)propanamide is sourced from PubChem (CID 53276725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).