N-[4-(4-bromophenyl)-5-ethyl-1,3-thiazol-2-yl]-3-phenyl-2-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)propanamide

C30H32BrN3O3S — CID 19241686

About N-[4-(4-bromophenyl)-5-ethyl-1,3-thiazol-2-yl]-3-phenyl-2-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)propanamide

N-[4-(4-bromophenyl)-5-ethyl-1,3-thiazol-2-yl]-3-phenyl-2-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)propanamide (PubChem CID 19241686) has the molecular formula C30H32BrN3O3S and a molecular weight of 594.58 g/mol. Its IUPAC name is N-[4-(4-bromophenyl)-5-ethyl-1,3-thiazol-2-yl]-3-phenyl-2-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)propanamide.

Molecular Properties

• Compound Name: N-[4-(4-bromophenyl)-5-ethyl-1,3-thiazol-2-yl]-3-phenyl-2-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)propanamide
• PubChem CID: 19241686
• Molecular Formula: C30H32BrN3O3S
• Molecular Weight: 594.58 g/mol
• Exact Mass: 593.13
• IUPAC Name: N-[4-(4-bromophenyl)-5-ethyl-1,3-thiazol-2-yl]-3-phenyl-2-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)propanamide
• SMILES: CCc1sc(NC(=O)C(Cc2ccccc2)N2C(=O)C3CCC(C)(C2=O)C3(C)C)nc1-c1ccc(Br)cc1
• InChI: InChI=1S/C30H32BrN3O3S/c1-5-23-24(19-11-13-20(31)14-12-19)32-28(38-23)33-25(35)22(17-18-9-7-6-8-10-18)34-26(36)21-15-16-30(4,27(34)37)29(21,2)3/h6-14,21-22H,5,15-17H2,1-4H3,(H,32,33,35)
• InChIKey: GRBYWQBUBVZSQN-UHFFFAOYSA-N
• XLogP: 6.50
• TPSA: 79.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.58
LogP ≤ 5	6.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'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]-3-phenyl-2-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)propanamide?

The IUPAC name of N-[4-(4-bromophenyl)-5-ethyl-1,3-thiazol-2-yl]-3-phenyl-2-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)propanamide (CID 19241686) is N-[4-(4-bromophenyl)-5-ethyl-1,3-thiazol-2-yl]-3-phenyl-2-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)propanamide.

What is the SMILES notation for N-[4-(4-bromophenyl)-5-ethyl-1,3-thiazol-2-yl]-3-phenyl-2-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)propanamide?

The canonical SMILES for N-[4-(4-bromophenyl)-5-ethyl-1,3-thiazol-2-yl]-3-phenyl-2-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)propanamide is CCc1sc(NC(=O)C(Cc2ccccc2)N2C(=O)C3CCC(C)(C2=O)C3(C)C)nc1-c1ccc(Br)cc1.

What is the InChIKey of N-[4-(4-bromophenyl)-5-ethyl-1,3-thiazol-2-yl]-3-phenyl-2-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)propanamide?

The InChIKey is GRBYWQBUBVZSQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32BrN3O3S/c1-5-23-24(19-11-13-20(31)14-12-19)32-28(38-23)33-25(35)22(17-18-9-7-6-8-10-18)34-26(36)21-15-16-30(4,27(34)37)29(21,2)3/h6-14,21-22H,5,15-17H2,1-4H3,(H,32,33,35).

What are the key properties of N-[4-(4-bromophenyl)-5-ethyl-1,3-thiazol-2-yl]-3-phenyl-2-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)propanamide?

N-[4-(4-bromophenyl)-5-ethyl-1,3-thiazol-2-yl]-3-phenyl-2-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)propanamide has a molecular weight of 594.58 g/mol, XLogP of 6.50, 7 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]-3-phenyl-2-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)propanamide is sourced from PubChem (CID 19241686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).