N-[(8-benzyl-1-oxa-8-azaspiro[4.5]decan-2-yl)methyl]-2-(2,4-dioxo-1,3-thiazolidin-5-ylidene)acetamide

C21H25N3O4S — CID 74501803

About N-[(8-benzyl-1-oxa-8-azaspiro[4.5]decan-2-yl)methyl]-2-(2,4-dioxo-1,3-thiazolidin-5-ylidene)acetamide

N-[(8-benzyl-1-oxa-8-azaspiro[4.5]decan-2-yl)methyl]-2-(2,4-dioxo-1,3-thiazolidin-5-ylidene)acetamide (PubChem CID 74501803) has the molecular formula C21H25N3O4S and a molecular weight of 415.52 g/mol. Its IUPAC name is N-[(8-benzyl-1-oxa-8-azaspiro[4.5]decan-2-yl)methyl]-2-(2,4-dioxo-1,3-thiazolidin-5-ylidene)acetamide.

Molecular Properties

• Compound Name: N-[(8-benzyl-1-oxa-8-azaspiro[4.5]decan-2-yl)methyl]-2-(2,4-dioxo-1,3-thiazolidin-5-ylidene)acetamide
• PubChem CID: 74501803
• Molecular Formula: C21H25N3O4S
• Molecular Weight: 415.52 g/mol
• Exact Mass: 415.16
• IUPAC Name: N-[(8-benzyl-1-oxa-8-azaspiro[4.5]decan-2-yl)methyl]-2-(2,4-dioxo-1,3-thiazolidin-5-ylidene)acetamide
• SMILES: O=C(C=C1SC(=O)NC1=O)NCC1CCC2(CCN(Cc3ccccc3)CC2)O1
• InChI: InChI=1S/C21H25N3O4S/c25-18(12-17-19(26)23-20(27)29-17)22-13-16-6-7-21(28-16)8-10-24(11-9-21)14-15-4-2-1-3-5-15/h1-5,12,16H,6-11,13-14H2,(H,22,25)(H,23,26,27)
• InChIKey: KMESKSYXDIOSLA-UHFFFAOYSA-N
• XLogP: 2.18
• TPSA: 87.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	415.52
LogP ≤ 5	2.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(8-benzyl-1-oxa-8-azaspiro[4.5]decan-2-yl)methyl]-2-(2,4-dioxo-1,3-thiazolidin-5-ylidene)acetamide?

The IUPAC name of N-[(8-benzyl-1-oxa-8-azaspiro[4.5]decan-2-yl)methyl]-2-(2,4-dioxo-1,3-thiazolidin-5-ylidene)acetamide (CID 74501803) is N-[(8-benzyl-1-oxa-8-azaspiro[4.5]decan-2-yl)methyl]-2-(2,4-dioxo-1,3-thiazolidin-5-ylidene)acetamide.

What is the SMILES notation for N-[(8-benzyl-1-oxa-8-azaspiro[4.5]decan-2-yl)methyl]-2-(2,4-dioxo-1,3-thiazolidin-5-ylidene)acetamide?

The canonical SMILES for N-[(8-benzyl-1-oxa-8-azaspiro[4.5]decan-2-yl)methyl]-2-(2,4-dioxo-1,3-thiazolidin-5-ylidene)acetamide is O=C(C=C1SC(=O)NC1=O)NCC1CCC2(CCN(Cc3ccccc3)CC2)O1.

What is the InChIKey of N-[(8-benzyl-1-oxa-8-azaspiro[4.5]decan-2-yl)methyl]-2-(2,4-dioxo-1,3-thiazolidin-5-ylidene)acetamide?

The InChIKey is KMESKSYXDIOSLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O4S/c25-18(12-17-19(26)23-20(27)29-17)22-13-16-6-7-21(28-16)8-10-24(11-9-21)14-15-4-2-1-3-5-15/h1-5,12,16H,6-11,13-14H2,(H,22,25)(H,23,26,27).

What are the key properties of N-[(8-benzyl-1-oxa-8-azaspiro[4.5]decan-2-yl)methyl]-2-(2,4-dioxo-1,3-thiazolidin-5-ylidene)acetamide?

N-[(8-benzyl-1-oxa-8-azaspiro[4.5]decan-2-yl)methyl]-2-(2,4-dioxo-1,3-thiazolidin-5-ylidene)acetamide has a molecular weight of 415.52 g/mol, XLogP of 2.18, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(8-benzyl-1-oxa-8-azaspiro[4.5]decan-2-yl)methyl]-2-(2,4-dioxo-1,3-thiazolidin-5-ylidene)acetamide is sourced from PubChem (CID 74501803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).