benzyl N-[6-amino-1-oxo-1-[5-[[4-(2-thiophen-2-ylethoxy)phenyl]methyl]-1,2,4-oxadiazol-3-yl]hexan-2-yl]carbamate

C29H32N4O5S — CID 11649672

About benzyl N-[6-amino-1-oxo-1-[5-[[4-(2-thiophen-2-ylethoxy)phenyl]methyl]-1,2,4-oxadiazol-3-yl]hexan-2-yl]carbamate

benzyl N-[6-amino-1-oxo-1-[5-[[4-(2-thiophen-2-ylethoxy)phenyl]methyl]-1,2,4-oxadiazol-3-yl]hexan-2-yl]carbamate (PubChem CID 11649672) has the molecular formula C29H32N4O5S and a molecular weight of 548.67 g/mol. Its IUPAC name is benzyl N-[6-amino-1-oxo-1-[5-[[4-(2-thiophen-2-ylethoxy)phenyl]methyl]-1,2,4-oxadiazol-3-yl]hexan-2-yl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[6-amino-1-oxo-1-[5-[[4-(2-thiophen-2-ylethoxy)phenyl]methyl]-1,2,4-oxadiazol-3-yl]hexan-2-yl]carbamate
• PubChem CID: 11649672
• Molecular Formula: C29H32N4O5S
• Molecular Weight: 548.67 g/mol
• Exact Mass: 548.21
• IUPAC Name: benzyl N-[6-amino-1-oxo-1-[5-[[4-(2-thiophen-2-ylethoxy)phenyl]methyl]-1,2,4-oxadiazol-3-yl]hexan-2-yl]carbamate
• SMILES: NCCCCC(NC(=O)OCc1ccccc1)C(=O)c1noc(Cc2ccc(OCCc3cccs3)cc2)n1
• InChI: InChI=1S/C29H32N4O5S/c30-16-5-4-10-25(31-29(35)37-20-22-7-2-1-3-8-22)27(34)28-32-26(38-33-28)19-21-11-13-23(14-12-21)36-17-15-24-9-6-18-39-24/h1-3,6-9,11-14,18,25H,4-5,10,15-17,19-20,30H2,(H,31,35)
• InChIKey: HHDCAIVWDWILBZ-UHFFFAOYSA-N
• XLogP: 4.95
• TPSA: 129.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.67
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl N-[6-amino-1-oxo-1-[5-[[4-(2-thiophen-2-ylethoxy)phenyl]methyl]-1,2,4-oxadiazol-3-yl]hexan-2-yl]carbamate?

The IUPAC name of benzyl N-[6-amino-1-oxo-1-[5-[[4-(2-thiophen-2-ylethoxy)phenyl]methyl]-1,2,4-oxadiazol-3-yl]hexan-2-yl]carbamate (CID 11649672) is benzyl N-[6-amino-1-oxo-1-[5-[[4-(2-thiophen-2-ylethoxy)phenyl]methyl]-1,2,4-oxadiazol-3-yl]hexan-2-yl]carbamate.

What is the SMILES notation for benzyl N-[6-amino-1-oxo-1-[5-[[4-(2-thiophen-2-ylethoxy)phenyl]methyl]-1,2,4-oxadiazol-3-yl]hexan-2-yl]carbamate?

The canonical SMILES for benzyl N-[6-amino-1-oxo-1-[5-[[4-(2-thiophen-2-ylethoxy)phenyl]methyl]-1,2,4-oxadiazol-3-yl]hexan-2-yl]carbamate is NCCCCC(NC(=O)OCc1ccccc1)C(=O)c1noc(Cc2ccc(OCCc3cccs3)cc2)n1.

What is the InChIKey of benzyl N-[6-amino-1-oxo-1-[5-[[4-(2-thiophen-2-ylethoxy)phenyl]methyl]-1,2,4-oxadiazol-3-yl]hexan-2-yl]carbamate?

The InChIKey is HHDCAIVWDWILBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N4O5S/c30-16-5-4-10-25(31-29(35)37-20-22-7-2-1-3-8-22)27(34)28-32-26(38-33-28)19-21-11-13-23(14-12-21)36-17-15-24-9-6-18-39-24/h1-3,6-9,11-14,18,25H,4-5,10,15-17,19-20,30H2,(H,31,35).

What are the key properties of benzyl N-[6-amino-1-oxo-1-[5-[[4-(2-thiophen-2-ylethoxy)phenyl]methyl]-1,2,4-oxadiazol-3-yl]hexan-2-yl]carbamate?

benzyl N-[6-amino-1-oxo-1-[5-[[4-(2-thiophen-2-ylethoxy)phenyl]methyl]-1,2,4-oxadiazol-3-yl]hexan-2-yl]carbamate has a molecular weight of 548.67 g/mol, XLogP of 4.95, 15 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[6-amino-1-oxo-1-[5-[[4-(2-thiophen-2-ylethoxy)phenyl]methyl]-1,2,4-oxadiazol-3-yl]hexan-2-yl]carbamate is sourced from PubChem (CID 11649672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).