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

C25H31N3O4S — CID 19242124

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

N-[4-(4-ethoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-3-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)propanamide (PubChem CID 19242124) has the molecular formula C25H31N3O4S and a molecular weight of 469.61 g/mol. Its IUPAC name is N-[4-(4-ethoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-3-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)propanamide.

Molecular Properties

• Compound Name: N-[4-(4-ethoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-3-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)propanamide
• PubChem CID: 19242124
• Molecular Formula: C25H31N3O4S
• Molecular Weight: 469.61 g/mol
• Exact Mass: 469.20
• IUPAC Name: N-[4-(4-ethoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-3-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)propanamide
• SMILES: CCOc1ccc(-c2nc(NC(=O)CCN3C(=O)C4CCC(C)(C3=O)C4(C)C)sc2C)cc1
• InChI: InChI=1S/C25H31N3O4S/c1-6-32-17-9-7-16(8-10-17)20-15(2)33-23(27-20)26-19(29)12-14-28-21(30)18-11-13-25(5,22(28)31)24(18,3)4/h7-10,18H,6,11-14H2,1-5H3,(H,26,27,29)
• InChIKey: VEWJFGCXWCLDQP-UHFFFAOYSA-N
• XLogP: 4.66
• TPSA: 88.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	469.61
LogP ≤ 5	4.66
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)-5-methyl-1,3-thiazol-2-yl]-3-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)propanamide?

The IUPAC name of N-[4-(4-ethoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-3-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)propanamide (CID 19242124) is N-[4-(4-ethoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-3-(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)-5-methyl-1,3-thiazol-2-yl]-3-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)propanamide?

The canonical SMILES for N-[4-(4-ethoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-3-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)propanamide is CCOc1ccc(-c2nc(NC(=O)CCN3C(=O)C4CCC(C)(C3=O)C4(C)C)sc2C)cc1.

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

The InChIKey is VEWJFGCXWCLDQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O4S/c1-6-32-17-9-7-16(8-10-17)20-15(2)33-23(27-20)26-19(29)12-14-28-21(30)18-11-13-25(5,22(28)31)24(18,3)4/h7-10,18H,6,11-14H2,1-5H3,(H,26,27,29).

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

N-[4-(4-ethoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-3-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)propanamide has a molecular weight of 469.61 g/mol, XLogP of 4.66, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(4-ethoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-3-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)propanamide is sourced from PubChem (CID 19242124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).