N-(2-amino-5-thiophen-2-ylphenyl)-4-[(1'-methyl-1-oxospiro[3H-isoquinoline-4,3'-azetidine]-2-yl)methyl]benzamide

C30H28N4O2S — CID 139460056

About N-(2-amino-5-thiophen-2-ylphenyl)-4-[(1'-methyl-1-oxospiro[3H-isoquinoline-4,3'-azetidine]-2-yl)methyl]benzamide

N-(2-amino-5-thiophen-2-ylphenyl)-4-[(1'-methyl-1-oxospiro[3H-isoquinoline-4,3'-azetidine]-2-yl)methyl]benzamide (PubChem CID 139460056) has the molecular formula C30H28N4O2S and a molecular weight of 508.65 g/mol. Its IUPAC name is N-(2-amino-5-thiophen-2-ylphenyl)-4-[(1'-methyl-1-oxospiro[3H-isoquinoline-4,3'-azetidine]-2-yl)methyl]benzamide.

Molecular Properties

• Compound Name: N-(2-amino-5-thiophen-2-ylphenyl)-4-[(1'-methyl-1-oxospiro[3H-isoquinoline-4,3'-azetidine]-2-yl)methyl]benzamide
• PubChem CID: 139460056
• Molecular Formula: C30H28N4O2S
• Molecular Weight: 508.65 g/mol
• Exact Mass: 508.19
• IUPAC Name: N-(2-amino-5-thiophen-2-ylphenyl)-4-[(1'-methyl-1-oxospiro[3H-isoquinoline-4,3'-azetidine]-2-yl)methyl]benzamide
• SMILES: CN1CC2(C1)CN(Cc1ccc(C(=O)Nc3cc(-c4cccs4)ccc3N)cc1)C(=O)c1ccccc12
• InChI: InChI=1S/C30H28N4O2S/c1-33-17-30(18-33)19-34(29(36)23-5-2-3-6-24(23)30)16-20-8-10-21(11-9-20)28(35)32-26-15-22(12-13-25(26)31)27-7-4-14-37-27/h2-15H,16-19,31H2,1H3,(H,32,35)
• InChIKey: XYTQQMVFQIIJRN-UHFFFAOYSA-N
• XLogP: 5.09
• TPSA: 78.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.65
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(2-amino-5-thiophen-2-ylphenyl)-4-[(1'-methyl-1-oxospiro[3H-isoquinoline-4,3'-azetidine]-2-yl)methyl]benzamide?

The IUPAC name of N-(2-amino-5-thiophen-2-ylphenyl)-4-[(1'-methyl-1-oxospiro[3H-isoquinoline-4,3'-azetidine]-2-yl)methyl]benzamide (CID 139460056) is N-(2-amino-5-thiophen-2-ylphenyl)-4-[(1'-methyl-1-oxospiro[3H-isoquinoline-4,3'-azetidine]-2-yl)methyl]benzamide.

What is the SMILES notation for N-(2-amino-5-thiophen-2-ylphenyl)-4-[(1'-methyl-1-oxospiro[3H-isoquinoline-4,3'-azetidine]-2-yl)methyl]benzamide?

The canonical SMILES for N-(2-amino-5-thiophen-2-ylphenyl)-4-[(1'-methyl-1-oxospiro[3H-isoquinoline-4,3'-azetidine]-2-yl)methyl]benzamide is CN1CC2(C1)CN(Cc1ccc(C(=O)Nc3cc(-c4cccs4)ccc3N)cc1)C(=O)c1ccccc12.

What is the InChIKey of N-(2-amino-5-thiophen-2-ylphenyl)-4-[(1'-methyl-1-oxospiro[3H-isoquinoline-4,3'-azetidine]-2-yl)methyl]benzamide?

The InChIKey is XYTQQMVFQIIJRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N4O2S/c1-33-17-30(18-33)19-34(29(36)23-5-2-3-6-24(23)30)16-20-8-10-21(11-9-20)28(35)32-26-15-22(12-13-25(26)31)27-7-4-14-37-27/h2-15H,16-19,31H2,1H3,(H,32,35).

What are the key properties of N-(2-amino-5-thiophen-2-ylphenyl)-4-[(1'-methyl-1-oxospiro[3H-isoquinoline-4,3'-azetidine]-2-yl)methyl]benzamide?

N-(2-amino-5-thiophen-2-ylphenyl)-4-[(1'-methyl-1-oxospiro[3H-isoquinoline-4,3'-azetidine]-2-yl)methyl]benzamide has a molecular weight of 508.65 g/mol, XLogP of 5.09, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-amino-5-thiophen-2-ylphenyl)-4-[(1'-methyl-1-oxospiro[3H-isoquinoline-4,3'-azetidine]-2-yl)methyl]benzamide is sourced from PubChem (CID 139460056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).