7-[[5-[2-(2-amino-5-thiophen-2-ylphenyl)acetyl]-2-pyridinyl]methyl]-2-methyl-5-oxa-2,7-diazaspiro[3.4]octan-6-one

C24H24N4O3S — CID 158347719

About 7-[[5-[2-(2-amino-5-thiophen-2-ylphenyl)acetyl]-2-pyridinyl]methyl]-2-methyl-5-oxa-2,7-diazaspiro[3.4]octan-6-one

7-[[5-[2-(2-amino-5-thiophen-2-ylphenyl)acetyl]-2-pyridinyl]methyl]-2-methyl-5-oxa-2,7-diazaspiro[3.4]octan-6-one (PubChem CID 158347719) has the molecular formula C24H24N4O3S and a molecular weight of 448.55 g/mol. Its IUPAC name is 7-[[5-[2-(2-amino-5-thiophen-2-ylphenyl)acetyl]-2-pyridinyl]methyl]-2-methyl-5-oxa-2,7-diazaspiro[3.4]octan-6-one.

Molecular Properties

• Compound Name: 7-[[5-[2-(2-amino-5-thiophen-2-ylphenyl)acetyl]-2-pyridinyl]methyl]-2-methyl-5-oxa-2,7-diazaspiro[3.4]octan-6-one
• PubChem CID: 158347719
• Molecular Formula: C24H24N4O3S
• Molecular Weight: 448.55 g/mol
• Exact Mass: 448.16
• IUPAC Name: 7-[[5-[2-(2-amino-5-thiophen-2-ylphenyl)acetyl]-2-pyridinyl]methyl]-2-methyl-5-oxa-2,7-diazaspiro[3.4]octan-6-one
• SMILES: CN1CC2(C1)CN(Cc1ccc(C(=O)Cc3cc(-c4cccs4)ccc3N)cn1)C(=O)O2
• InChI: InChI=1S/C24H24N4O3S/c1-27-13-24(14-27)15-28(23(30)31-24)12-19-6-4-17(11-26-19)21(29)10-18-9-16(5-7-20(18)25)22-3-2-8-32-22/h2-9,11H,10,12-15,25H2,1H3
• InChIKey: OBSIRNHKEIHBAQ-UHFFFAOYSA-N
• XLogP: 3.45
• TPSA: 88.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	448.55
LogP ≤ 5	3.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-[[5-[2-(2-amino-5-thiophen-2-ylphenyl)acetyl]-2-pyridinyl]methyl]-2-methyl-5-oxa-2,7-diazaspiro[3.4]octan-6-one?

The IUPAC name of 7-[[5-[2-(2-amino-5-thiophen-2-ylphenyl)acetyl]-2-pyridinyl]methyl]-2-methyl-5-oxa-2,7-diazaspiro[3.4]octan-6-one (CID 158347719) is 7-[[5-[2-(2-amino-5-thiophen-2-ylphenyl)acetyl]-2-pyridinyl]methyl]-2-methyl-5-oxa-2,7-diazaspiro[3.4]octan-6-one.

What is the SMILES notation for 7-[[5-[2-(2-amino-5-thiophen-2-ylphenyl)acetyl]-2-pyridinyl]methyl]-2-methyl-5-oxa-2,7-diazaspiro[3.4]octan-6-one?

The canonical SMILES for 7-[[5-[2-(2-amino-5-thiophen-2-ylphenyl)acetyl]-2-pyridinyl]methyl]-2-methyl-5-oxa-2,7-diazaspiro[3.4]octan-6-one is CN1CC2(C1)CN(Cc1ccc(C(=O)Cc3cc(-c4cccs4)ccc3N)cn1)C(=O)O2.

What is the InChIKey of 7-[[5-[2-(2-amino-5-thiophen-2-ylphenyl)acetyl]-2-pyridinyl]methyl]-2-methyl-5-oxa-2,7-diazaspiro[3.4]octan-6-one?

The InChIKey is OBSIRNHKEIHBAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O3S/c1-27-13-24(14-27)15-28(23(30)31-24)12-19-6-4-17(11-26-19)21(29)10-18-9-16(5-7-20(18)25)22-3-2-8-32-22/h2-9,11H,10,12-15,25H2,1H3.

What are the key properties of 7-[[5-[2-(2-amino-5-thiophen-2-ylphenyl)acetyl]-2-pyridinyl]methyl]-2-methyl-5-oxa-2,7-diazaspiro[3.4]octan-6-one?

7-[[5-[2-(2-amino-5-thiophen-2-ylphenyl)acetyl]-2-pyridinyl]methyl]-2-methyl-5-oxa-2,7-diazaspiro[3.4]octan-6-one has a molecular weight of 448.55 g/mol, XLogP of 3.45, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[[5-[2-(2-amino-5-thiophen-2-ylphenyl)acetyl]-2-pyridinyl]methyl]-2-methyl-5-oxa-2,7-diazaspiro[3.4]octan-6-one is sourced from PubChem (CID 158347719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).