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

C30H33N3O4S — CID 19241589

About N-[4-(4-ethoxyphenyl)-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-ethoxyphenyl)-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 19241589) has the molecular formula C30H33N3O4S and a molecular weight of 531.68 g/mol. Its IUPAC name is N-[4-(4-ethoxyphenyl)-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-ethoxyphenyl)-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: 19241589
• Molecular Formula: C30H33N3O4S
• Molecular Weight: 531.68 g/mol
• Exact Mass: 531.22
• IUPAC Name: N-[4-(4-ethoxyphenyl)-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: CCOc1ccc(-c2csc(NC(=O)C(Cc3ccccc3)N3C(=O)C4CCC(C)(C3=O)C4(C)C)n2)cc1
• InChI: InChI=1S/C30H33N3O4S/c1-5-37-21-13-11-20(12-14-21)23-18-38-28(31-23)32-25(34)24(17-19-9-7-6-8-10-19)33-26(35)22-15-16-30(4,27(33)36)29(22,2)3/h6-14,18,22,24H,5,15-17H2,1-4H3,(H,31,32,34)
• InChIKey: LJZDDFKCMXMVNA-UHFFFAOYSA-N
• XLogP: 5.57
• TPSA: 88.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.68
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-ethoxyphenyl)-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-ethoxyphenyl)-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 19241589) is N-[4-(4-ethoxyphenyl)-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-ethoxyphenyl)-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-ethoxyphenyl)-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 CCOc1ccc(-c2csc(NC(=O)C(Cc3ccccc3)N3C(=O)C4CCC(C)(C3=O)C4(C)C)n2)cc1.

What is the InChIKey of N-[4-(4-ethoxyphenyl)-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 LJZDDFKCMXMVNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N3O4S/c1-5-37-21-13-11-20(12-14-21)23-18-38-28(31-23)32-25(34)24(17-19-9-7-6-8-10-19)33-26(35)22-15-16-30(4,27(33)36)29(22,2)3/h6-14,18,22,24H,5,15-17H2,1-4H3,(H,31,32,34).

What are the key properties of N-[4-(4-ethoxyphenyl)-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-ethoxyphenyl)-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 531.68 g/mol, XLogP of 5.57, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(4-ethoxyphenyl)-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 19241589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).