4-[[3-[6-amino-2-(2,2-dimethylpropanoylamino)hexanoyl]-1,2,4-oxadiazol-5-yl]methyl]-N-(2-thiophen-2-ylethyl)benzamide

C27H35N5O4S — CID 11584499

About 4-[[3-[6-amino-2-(2,2-dimethylpropanoylamino)hexanoyl]-1,2,4-oxadiazol-5-yl]methyl]-N-(2-thiophen-2-ylethyl)benzamide

4-[[3-[6-amino-2-(2,2-dimethylpropanoylamino)hexanoyl]-1,2,4-oxadiazol-5-yl]methyl]-N-(2-thiophen-2-ylethyl)benzamide (PubChem CID 11584499) has the molecular formula C27H35N5O4S and a molecular weight of 525.68 g/mol. Its IUPAC name is 4-[[3-[6-amino-2-(2,2-dimethylpropanoylamino)hexanoyl]-1,2,4-oxadiazol-5-yl]methyl]-N-(2-thiophen-2-ylethyl)benzamide.

Molecular Properties

• Compound Name: 4-[[3-[6-amino-2-(2,2-dimethylpropanoylamino)hexanoyl]-1,2,4-oxadiazol-5-yl]methyl]-N-(2-thiophen-2-ylethyl)benzamide
• PubChem CID: 11584499
• Molecular Formula: C27H35N5O4S
• Molecular Weight: 525.68 g/mol
• Exact Mass: 525.24
• IUPAC Name: 4-[[3-[6-amino-2-(2,2-dimethylpropanoylamino)hexanoyl]-1,2,4-oxadiazol-5-yl]methyl]-N-(2-thiophen-2-ylethyl)benzamide
• SMILES: CC(C)(C)C(=O)NC(CCCCN)C(=O)c1noc(Cc2ccc(C(=O)NCCc3cccs3)cc2)n1
• InChI: InChI=1S/C27H35N5O4S/c1-27(2,3)26(35)30-21(8-4-5-14-28)23(33)24-31-22(36-32-24)17-18-9-11-19(12-10-18)25(34)29-15-13-20-7-6-16-37-20/h6-7,9-12,16,21H,4-5,8,13-15,17,28H2,1-3H3,(H,29,34)(H,30,35)
• InChIKey: PSMWQIGUVCWIKR-UHFFFAOYSA-N
• XLogP: 3.54
• TPSA: 140.21 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.68
LogP ≤ 5	3.54
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[6-amino-2-(2,2-dimethylpropanoylamino)hexanoyl]-1,2,4-oxadiazol-5-yl]methyl]-N-(2-thiophen-2-ylethyl)benzamide?

The IUPAC name of 4-[[3-[6-amino-2-(2,2-dimethylpropanoylamino)hexanoyl]-1,2,4-oxadiazol-5-yl]methyl]-N-(2-thiophen-2-ylethyl)benzamide (CID 11584499) is 4-[[3-[6-amino-2-(2,2-dimethylpropanoylamino)hexanoyl]-1,2,4-oxadiazol-5-yl]methyl]-N-(2-thiophen-2-ylethyl)benzamide.

What is the SMILES notation for 4-[[3-[6-amino-2-(2,2-dimethylpropanoylamino)hexanoyl]-1,2,4-oxadiazol-5-yl]methyl]-N-(2-thiophen-2-ylethyl)benzamide?

The canonical SMILES for 4-[[3-[6-amino-2-(2,2-dimethylpropanoylamino)hexanoyl]-1,2,4-oxadiazol-5-yl]methyl]-N-(2-thiophen-2-ylethyl)benzamide is CC(C)(C)C(=O)NC(CCCCN)C(=O)c1noc(Cc2ccc(C(=O)NCCc3cccs3)cc2)n1.

What is the InChIKey of 4-[[3-[6-amino-2-(2,2-dimethylpropanoylamino)hexanoyl]-1,2,4-oxadiazol-5-yl]methyl]-N-(2-thiophen-2-ylethyl)benzamide?

The InChIKey is PSMWQIGUVCWIKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N5O4S/c1-27(2,3)26(35)30-21(8-4-5-14-28)23(33)24-31-22(36-32-24)17-18-9-11-19(12-10-18)25(34)29-15-13-20-7-6-16-37-20/h6-7,9-12,16,21H,4-5,8,13-15,17,28H2,1-3H3,(H,29,34)(H,30,35).

What are the key properties of 4-[[3-[6-amino-2-(2,2-dimethylpropanoylamino)hexanoyl]-1,2,4-oxadiazol-5-yl]methyl]-N-(2-thiophen-2-ylethyl)benzamide?

4-[[3-[6-amino-2-(2,2-dimethylpropanoylamino)hexanoyl]-1,2,4-oxadiazol-5-yl]methyl]-N-(2-thiophen-2-ylethyl)benzamide has a molecular weight of 525.68 g/mol, XLogP of 3.54, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[3-[6-amino-2-(2,2-dimethylpropanoylamino)hexanoyl]-1,2,4-oxadiazol-5-yl]methyl]-N-(2-thiophen-2-ylethyl)benzamide is sourced from PubChem (CID 11584499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).