4-(2-bromo-4-tert-butylphenoxy)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)butanamide

C19H26BrN3O2S — CID 19202223

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

4-(2-bromo-4-tert-butylphenoxy)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)butanamide (PubChem CID 19202223) has the molecular formula C19H26BrN3O2S and a molecular weight of 440.41 g/mol. Its IUPAC name is 4-(2-bromo-4-tert-butylphenoxy)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)butanamide.

Molecular Properties

• Compound Name: 4-(2-bromo-4-tert-butylphenoxy)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)butanamide
• PubChem CID: 19202223
• Molecular Formula: C19H26BrN3O2S
• Molecular Weight: 440.41 g/mol
• Exact Mass: 439.09
• IUPAC Name: 4-(2-bromo-4-tert-butylphenoxy)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)butanamide
• SMILES: CC(C)c1nnc(NC(=O)CCCOc2ccc(C(C)(C)C)cc2Br)s1
• InChI: InChI=1S/C19H26BrN3O2S/c1-12(2)17-22-23-18(26-17)21-16(24)7-6-10-25-15-9-8-13(11-14(15)20)19(3,4)5/h8-9,11-12H,6-7,10H2,1-5H3,(H,21,23,24)
• InChIKey: VXWBJTQJQRMRRE-UHFFFAOYSA-N
• XLogP: 5.52
• TPSA: 64.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	440.41
LogP ≤ 5	5.52
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-tert-butylphenoxy)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)butanamide?

The IUPAC name of 4-(2-bromo-4-tert-butylphenoxy)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)butanamide (CID 19202223) is 4-(2-bromo-4-tert-butylphenoxy)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)butanamide.

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

The canonical SMILES for 4-(2-bromo-4-tert-butylphenoxy)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)butanamide is CC(C)c1nnc(NC(=O)CCCOc2ccc(C(C)(C)C)cc2Br)s1.

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

The InChIKey is VXWBJTQJQRMRRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26BrN3O2S/c1-12(2)17-22-23-18(26-17)21-16(24)7-6-10-25-15-9-8-13(11-14(15)20)19(3,4)5/h8-9,11-12H,6-7,10H2,1-5H3,(H,21,23,24).

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

4-(2-bromo-4-tert-butylphenoxy)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)butanamide has a molecular weight of 440.41 g/mol, XLogP of 5.52, 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-tert-butylphenoxy)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)butanamide is sourced from PubChem (CID 19202223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).