4-(2-bromo-4-tert-butylphenoxy)-N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]butanamide

C25H29BrN2O4S — CID 19202859

About 4-(2-bromo-4-tert-butylphenoxy)-N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]butanamide

4-(2-bromo-4-tert-butylphenoxy)-N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]butanamide (PubChem CID 19202859) has the molecular formula C25H29BrN2O4S and a molecular weight of 533.49 g/mol. Its IUPAC name is 4-(2-bromo-4-tert-butylphenoxy)-N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]butanamide.

Molecular Properties

• Compound Name: 4-(2-bromo-4-tert-butylphenoxy)-N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]butanamide
• PubChem CID: 19202859
• Molecular Formula: C25H29BrN2O4S
• Molecular Weight: 533.49 g/mol
• Exact Mass: 532.10
• IUPAC Name: 4-(2-bromo-4-tert-butylphenoxy)-N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]butanamide
• SMILES: COc1ccc(-c2csc(NC(=O)CCCOc3ccc(C(C)(C)C)cc3Br)n2)cc1OC
• InChI: InChI=1S/C25H29BrN2O4S/c1-25(2,3)17-9-11-20(18(26)14-17)32-12-6-7-23(29)28-24-27-19(15-33-24)16-8-10-21(30-4)22(13-16)31-5/h8-11,13-15H,6-7,12H2,1-5H3,(H,27,28,29)
• InChIKey: ZJKOMLHRRLOKGB-UHFFFAOYSA-N
• XLogP: 6.68
• TPSA: 69.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.49
LogP ≤ 5	6.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]butanamide?

The IUPAC name of 4-(2-bromo-4-tert-butylphenoxy)-N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]butanamide (CID 19202859) is 4-(2-bromo-4-tert-butylphenoxy)-N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]butanamide.

What is the SMILES notation for 4-(2-bromo-4-tert-butylphenoxy)-N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]butanamide?

The canonical SMILES for 4-(2-bromo-4-tert-butylphenoxy)-N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]butanamide is COc1ccc(-c2csc(NC(=O)CCCOc3ccc(C(C)(C)C)cc3Br)n2)cc1OC.

What is the InChIKey of 4-(2-bromo-4-tert-butylphenoxy)-N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]butanamide?

The InChIKey is ZJKOMLHRRLOKGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29BrN2O4S/c1-25(2,3)17-9-11-20(18(26)14-17)32-12-6-7-23(29)28-24-27-19(15-33-24)16-8-10-21(30-4)22(13-16)31-5/h8-11,13-15H,6-7,12H2,1-5H3,(H,27,28,29).

What are the key properties of 4-(2-bromo-4-tert-butylphenoxy)-N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]butanamide?

4-(2-bromo-4-tert-butylphenoxy)-N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]butanamide has a molecular weight of 533.49 g/mol, XLogP of 6.68, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2-bromo-4-tert-butylphenoxy)-N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]butanamide is sourced from PubChem (CID 19202859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).