4-(2-bromo-4-chloro-3,5-dimethylphenoxy)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)butanamide

C17H21BrClN3O2S — CID 19205951

About 4-(2-bromo-4-chloro-3,5-dimethylphenoxy)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)butanamide

4-(2-bromo-4-chloro-3,5-dimethylphenoxy)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)butanamide (PubChem CID 19205951) has the molecular formula C17H21BrClN3O2S and a molecular weight of 446.80 g/mol. Its IUPAC name is 4-(2-bromo-4-chloro-3,5-dimethylphenoxy)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)butanamide.

Molecular Properties

• Compound Name: 4-(2-bromo-4-chloro-3,5-dimethylphenoxy)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)butanamide
• PubChem CID: 19205951
• Molecular Formula: C17H21BrClN3O2S
• Molecular Weight: 446.80 g/mol
• Exact Mass: 445.02
• IUPAC Name: 4-(2-bromo-4-chloro-3,5-dimethylphenoxy)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)butanamide
• SMILES: Cc1cc(OCCCC(=O)Nc2nnc(C(C)C)s2)c(Br)c(C)c1Cl
• InChI: InChI=1S/C17H21BrClN3O2S/c1-9(2)16-21-22-17(25-16)20-13(23)6-5-7-24-12-8-10(3)15(19)11(4)14(12)18/h8-9H,5-7H2,1-4H3,(H,20,22,23)
• InChIKey: JVMOGJHAIGSKRC-UHFFFAOYSA-N
• XLogP: 5.49
• TPSA: 64.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	446.80
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(2-bromo-4-chloro-3,5-dimethylphenoxy)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)butanamide?

The IUPAC name of 4-(2-bromo-4-chloro-3,5-dimethylphenoxy)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)butanamide (CID 19205951) is 4-(2-bromo-4-chloro-3,5-dimethylphenoxy)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)butanamide.

What is the SMILES notation for 4-(2-bromo-4-chloro-3,5-dimethylphenoxy)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)butanamide?

The canonical SMILES for 4-(2-bromo-4-chloro-3,5-dimethylphenoxy)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)butanamide is Cc1cc(OCCCC(=O)Nc2nnc(C(C)C)s2)c(Br)c(C)c1Cl.

What is the InChIKey of 4-(2-bromo-4-chloro-3,5-dimethylphenoxy)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)butanamide?

The InChIKey is JVMOGJHAIGSKRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21BrClN3O2S/c1-9(2)16-21-22-17(25-16)20-13(23)6-5-7-24-12-8-10(3)15(19)11(4)14(12)18/h8-9H,5-7H2,1-4H3,(H,20,22,23).

What are the key properties of 4-(2-bromo-4-chloro-3,5-dimethylphenoxy)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)butanamide?

4-(2-bromo-4-chloro-3,5-dimethylphenoxy)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)butanamide has a molecular weight of 446.80 g/mol, XLogP of 5.49, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2-bromo-4-chloro-3,5-dimethylphenoxy)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)butanamide is sourced from PubChem (CID 19205951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).