N-[4-(4-bromophenyl)-5-ethyl-1,3-thiazol-2-yl]-6-(1,3-dioxoisoindol-2-yl)hexanamide

C25H24BrN3O3S — CID 19228364

About N-[4-(4-bromophenyl)-5-ethyl-1,3-thiazol-2-yl]-6-(1,3-dioxoisoindol-2-yl)hexanamide

N-[4-(4-bromophenyl)-5-ethyl-1,3-thiazol-2-yl]-6-(1,3-dioxoisoindol-2-yl)hexanamide (PubChem CID 19228364) has the molecular formula C25H24BrN3O3S and a molecular weight of 526.46 g/mol. Its IUPAC name is N-[4-(4-bromophenyl)-5-ethyl-1,3-thiazol-2-yl]-6-(1,3-dioxoisoindol-2-yl)hexanamide.

Molecular Properties

• Compound Name: N-[4-(4-bromophenyl)-5-ethyl-1,3-thiazol-2-yl]-6-(1,3-dioxoisoindol-2-yl)hexanamide
• PubChem CID: 19228364
• Molecular Formula: C25H24BrN3O3S
• Molecular Weight: 526.46 g/mol
• Exact Mass: 525.07
• IUPAC Name: N-[4-(4-bromophenyl)-5-ethyl-1,3-thiazol-2-yl]-6-(1,3-dioxoisoindol-2-yl)hexanamide
• SMILES: CCc1sc(NC(=O)CCCCCN2C(=O)c3ccccc3C2=O)nc1-c1ccc(Br)cc1
• InChI: InChI=1S/C25H24BrN3O3S/c1-2-20-22(16-11-13-17(26)14-12-16)28-25(33-20)27-21(30)10-4-3-7-15-29-23(31)18-8-5-6-9-19(18)24(29)32/h5-6,8-9,11-14H,2-4,7,10,15H2,1H3,(H,27,28,30)
• InChIKey: GBZIOHAFJNHNLW-UHFFFAOYSA-N
• XLogP: 5.93
• TPSA: 79.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.46
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-bromophenyl)-5-ethyl-1,3-thiazol-2-yl]-6-(1,3-dioxoisoindol-2-yl)hexanamide?

The IUPAC name of N-[4-(4-bromophenyl)-5-ethyl-1,3-thiazol-2-yl]-6-(1,3-dioxoisoindol-2-yl)hexanamide (CID 19228364) is N-[4-(4-bromophenyl)-5-ethyl-1,3-thiazol-2-yl]-6-(1,3-dioxoisoindol-2-yl)hexanamide.

What is the SMILES notation for N-[4-(4-bromophenyl)-5-ethyl-1,3-thiazol-2-yl]-6-(1,3-dioxoisoindol-2-yl)hexanamide?

The canonical SMILES for N-[4-(4-bromophenyl)-5-ethyl-1,3-thiazol-2-yl]-6-(1,3-dioxoisoindol-2-yl)hexanamide is CCc1sc(NC(=O)CCCCCN2C(=O)c3ccccc3C2=O)nc1-c1ccc(Br)cc1.

What is the InChIKey of N-[4-(4-bromophenyl)-5-ethyl-1,3-thiazol-2-yl]-6-(1,3-dioxoisoindol-2-yl)hexanamide?

The InChIKey is GBZIOHAFJNHNLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24BrN3O3S/c1-2-20-22(16-11-13-17(26)14-12-16)28-25(33-20)27-21(30)10-4-3-7-15-29-23(31)18-8-5-6-9-19(18)24(29)32/h5-6,8-9,11-14H,2-4,7,10,15H2,1H3,(H,27,28,30).

What are the key properties of N-[4-(4-bromophenyl)-5-ethyl-1,3-thiazol-2-yl]-6-(1,3-dioxoisoindol-2-yl)hexanamide?

N-[4-(4-bromophenyl)-5-ethyl-1,3-thiazol-2-yl]-6-(1,3-dioxoisoindol-2-yl)hexanamide has a molecular weight of 526.46 g/mol, XLogP of 5.93, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(4-bromophenyl)-5-ethyl-1,3-thiazol-2-yl]-6-(1,3-dioxoisoindol-2-yl)hexanamide is sourced from PubChem (CID 19228364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).