7'-[2-(2-methoxyphenyl)ethyl]-3'-methyl-2'-(1,3-oxazol-2-yl)-4',6'-dioxospiro[piperidine-4,5'-thieno[2,3-b]pyridine]-1-carboxamide

C25H26N4O5S — CID 166814209

About 7'-[2-(2-methoxyphenyl)ethyl]-3'-methyl-2'-(1,3-oxazol-2-yl)-4',6'-dioxospiro[piperidine-4,5'-thieno[2,3-b]pyridine]-1-carboxamide

7'-[2-(2-methoxyphenyl)ethyl]-3'-methyl-2'-(1,3-oxazol-2-yl)-4',6'-dioxospiro[piperidine-4,5'-thieno[2,3-b]pyridine]-1-carboxamide (PubChem CID 166814209) has the molecular formula C25H26N4O5S and a molecular weight of 494.57 g/mol. Its IUPAC name is 7'-[2-(2-methoxyphenyl)ethyl]-3'-methyl-2'-(1,3-oxazol-2-yl)-4',6'-dioxospiro[piperidine-4,5'-thieno[2,3-b]pyridine]-1-carboxamide.

Molecular Properties

• Compound Name: 7'-[2-(2-methoxyphenyl)ethyl]-3'-methyl-2'-(1,3-oxazol-2-yl)-4',6'-dioxospiro[piperidine-4,5'-thieno[2,3-b]pyridine]-1-carboxamide
• PubChem CID: 166814209
• Molecular Formula: C25H26N4O5S
• Molecular Weight: 494.57 g/mol
• Exact Mass: 494.16
• IUPAC Name: 7'-[2-(2-methoxyphenyl)ethyl]-3'-methyl-2'-(1,3-oxazol-2-yl)-4',6'-dioxospiro[piperidine-4,5'-thieno[2,3-b]pyridine]-1-carboxamide
• SMILES: COc1ccccc1CCN1C(=O)C2(CCN(C(N)=O)CC2)C(=O)c2c1sc(-c1ncco1)c2C
• InChI: InChI=1S/C25H26N4O5S/c1-15-18-20(30)25(8-12-28(13-9-25)24(26)32)23(31)29(11-7-16-5-3-4-6-17(16)33-2)22(18)35-19(15)21-27-10-14-34-21/h3-6,10,14H,7-9,11-13H2,1-2H3,(H2,26,32)
• InChIKey: VRJMYMHJQBIVEW-UHFFFAOYSA-N
• XLogP: 3.65
• TPSA: 118.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	494.57
LogP ≤ 5	3.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7'-[2-(2-methoxyphenyl)ethyl]-3'-methyl-2'-(1,3-oxazol-2-yl)-4',6'-dioxospiro[piperidine-4,5'-thieno[2,3-b]pyridine]-1-carboxamide?

The IUPAC name of 7'-[2-(2-methoxyphenyl)ethyl]-3'-methyl-2'-(1,3-oxazol-2-yl)-4',6'-dioxospiro[piperidine-4,5'-thieno[2,3-b]pyridine]-1-carboxamide (CID 166814209) is 7'-[2-(2-methoxyphenyl)ethyl]-3'-methyl-2'-(1,3-oxazol-2-yl)-4',6'-dioxospiro[piperidine-4,5'-thieno[2,3-b]pyridine]-1-carboxamide.

What is the SMILES notation for 7'-[2-(2-methoxyphenyl)ethyl]-3'-methyl-2'-(1,3-oxazol-2-yl)-4',6'-dioxospiro[piperidine-4,5'-thieno[2,3-b]pyridine]-1-carboxamide?

The canonical SMILES for 7'-[2-(2-methoxyphenyl)ethyl]-3'-methyl-2'-(1,3-oxazol-2-yl)-4',6'-dioxospiro[piperidine-4,5'-thieno[2,3-b]pyridine]-1-carboxamide is COc1ccccc1CCN1C(=O)C2(CCN(C(N)=O)CC2)C(=O)c2c1sc(-c1ncco1)c2C.

What is the InChIKey of 7'-[2-(2-methoxyphenyl)ethyl]-3'-methyl-2'-(1,3-oxazol-2-yl)-4',6'-dioxospiro[piperidine-4,5'-thieno[2,3-b]pyridine]-1-carboxamide?

The InChIKey is VRJMYMHJQBIVEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O5S/c1-15-18-20(30)25(8-12-28(13-9-25)24(26)32)23(31)29(11-7-16-5-3-4-6-17(16)33-2)22(18)35-19(15)21-27-10-14-34-21/h3-6,10,14H,7-9,11-13H2,1-2H3,(H2,26,32).

What are the key properties of 7'-[2-(2-methoxyphenyl)ethyl]-3'-methyl-2'-(1,3-oxazol-2-yl)-4',6'-dioxospiro[piperidine-4,5'-thieno[2,3-b]pyridine]-1-carboxamide?

7'-[2-(2-methoxyphenyl)ethyl]-3'-methyl-2'-(1,3-oxazol-2-yl)-4',6'-dioxospiro[piperidine-4,5'-thieno[2,3-b]pyridine]-1-carboxamide has a molecular weight of 494.57 g/mol, XLogP of 3.65, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7'-[2-(2-methoxyphenyl)ethyl]-3'-methyl-2'-(1,3-oxazol-2-yl)-4',6'-dioxospiro[piperidine-4,5'-thieno[2,3-b]pyridine]-1-carboxamide is sourced from PubChem (CID 166814209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).