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

C24H27BrN2O3S — CID 19203178

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

4-(2-bromo-4-tert-butylphenoxy)-N-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]butanamide (PubChem CID 19203178) has the molecular formula C24H27BrN2O3S and a molecular weight of 503.46 g/mol. Its IUPAC name is 4-(2-bromo-4-tert-butylphenoxy)-N-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]butanamide.

Molecular Properties

• Compound Name: 4-(2-bromo-4-tert-butylphenoxy)-N-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]butanamide
• PubChem CID: 19203178
• Molecular Formula: C24H27BrN2O3S
• Molecular Weight: 503.46 g/mol
• Exact Mass: 502.09
• IUPAC Name: 4-(2-bromo-4-tert-butylphenoxy)-N-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]butanamide
• SMILES: COc1cccc(-c2csc(NC(=O)CCCOc3ccc(C(C)(C)C)cc3Br)n2)c1
• InChI: InChI=1S/C24H27BrN2O3S/c1-24(2,3)17-10-11-21(19(25)14-17)30-12-6-9-22(28)27-23-26-20(15-31-23)16-7-5-8-18(13-16)29-4/h5,7-8,10-11,13-15H,6,9,12H2,1-4H3,(H,26,27,28)
• InChIKey: YJFAHNAYNHYOSJ-UHFFFAOYSA-N
• XLogP: 6.68
• TPSA: 60.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.46
LogP ≤ 5	6.68
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-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]butanamide?

The IUPAC name of 4-(2-bromo-4-tert-butylphenoxy)-N-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]butanamide (CID 19203178) is 4-(2-bromo-4-tert-butylphenoxy)-N-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]butanamide.

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

The canonical SMILES for 4-(2-bromo-4-tert-butylphenoxy)-N-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]butanamide is COc1cccc(-c2csc(NC(=O)CCCOc3ccc(C(C)(C)C)cc3Br)n2)c1.

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

The InChIKey is YJFAHNAYNHYOSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27BrN2O3S/c1-24(2,3)17-10-11-21(19(25)14-17)30-12-6-9-22(28)27-23-26-20(15-31-23)16-7-5-8-18(13-16)29-4/h5,7-8,10-11,13-15H,6,9,12H2,1-4H3,(H,26,27,28).

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

4-(2-bromo-4-tert-butylphenoxy)-N-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]butanamide has a molecular weight of 503.46 g/mol, XLogP of 6.68, 8 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-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]butanamide is sourced from PubChem (CID 19203178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).