4-(4-bromo-2-chlorophenoxy)-N-[2-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]ethyl]butanamide

C22H22BrClN2O2S — CID 108749707

About 4-(4-bromo-2-chlorophenoxy)-N-[2-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]ethyl]butanamide

4-(4-bromo-2-chlorophenoxy)-N-[2-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]ethyl]butanamide (PubChem CID 108749707) has the molecular formula C22H22BrClN2O2S and a molecular weight of 493.85 g/mol. Its IUPAC name is 4-(4-bromo-2-chlorophenoxy)-N-[2-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]ethyl]butanamide.

Molecular Properties

• Compound Name: 4-(4-bromo-2-chlorophenoxy)-N-[2-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]ethyl]butanamide
• PubChem CID: 108749707
• Molecular Formula: C22H22BrClN2O2S
• Molecular Weight: 493.85 g/mol
• Exact Mass: 492.03
• IUPAC Name: 4-(4-bromo-2-chlorophenoxy)-N-[2-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]ethyl]butanamide
• SMILES: Cc1nc(-c2ccc(CCNC(=O)CCCOc3ccc(Br)cc3Cl)cc2)cs1
• InChI: InChI=1S/C22H22BrClN2O2S/c1-15-26-20(14-29-15)17-6-4-16(5-7-17)10-11-25-22(27)3-2-12-28-21-9-8-18(23)13-19(21)24/h4-9,13-14H,2-3,10-12H2,1H3,(H,25,27)
• InChIKey: OLBKKBDWTAKCHM-UHFFFAOYSA-N
• XLogP: 6.05
• TPSA: 51.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.85
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromo-2-chlorophenoxy)-N-[2-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]ethyl]butanamide?

The IUPAC name of 4-(4-bromo-2-chlorophenoxy)-N-[2-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]ethyl]butanamide (CID 108749707) is 4-(4-bromo-2-chlorophenoxy)-N-[2-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]ethyl]butanamide.

What is the SMILES notation for 4-(4-bromo-2-chlorophenoxy)-N-[2-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]ethyl]butanamide?

The canonical SMILES for 4-(4-bromo-2-chlorophenoxy)-N-[2-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]ethyl]butanamide is Cc1nc(-c2ccc(CCNC(=O)CCCOc3ccc(Br)cc3Cl)cc2)cs1.

What is the InChIKey of 4-(4-bromo-2-chlorophenoxy)-N-[2-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]ethyl]butanamide?

The InChIKey is OLBKKBDWTAKCHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22BrClN2O2S/c1-15-26-20(14-29-15)17-6-4-16(5-7-17)10-11-25-22(27)3-2-12-28-21-9-8-18(23)13-19(21)24/h4-9,13-14H,2-3,10-12H2,1H3,(H,25,27).

What are the key properties of 4-(4-bromo-2-chlorophenoxy)-N-[2-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]ethyl]butanamide?

4-(4-bromo-2-chlorophenoxy)-N-[2-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]ethyl]butanamide has a molecular weight of 493.85 g/mol, XLogP of 6.05, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-bromo-2-chlorophenoxy)-N-[2-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]ethyl]butanamide is sourced from PubChem (CID 108749707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).