(4S,5S)-5-(2-azidophenyl)-4-benzyl-N'-butyl-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide

C30H34N6O4 — CID 23919876

About (4S,5S)-5-(2-azidophenyl)-4-benzyl-N'-butyl-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide

(4S,5S)-5-(2-azidophenyl)-4-benzyl-N'-butyl-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide (PubChem CID 23919876) has the molecular formula C30H34N6O4 and a molecular weight of 542.64 g/mol. Its IUPAC name is (4S,5S)-5-(2-azidophenyl)-4-benzyl-N'-butyl-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide.

Molecular Properties

• Compound Name: (4S,5S)-5-(2-azidophenyl)-4-benzyl-N'-butyl-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide
• PubChem CID: 23919876
• Molecular Formula: C30H34N6O4
• Molecular Weight: 542.64 g/mol
• Exact Mass: 542.26
• IUPAC Name: (4S,5S)-5-(2-azidophenyl)-4-benzyl-N'-butyl-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide
• SMILES: CCCCNNC(=O)[C@@]1(Cc2ccccc2)N=C(c2ccc(OCCCO)cc2)O[C@H]1c1ccccc1N=[N+]=[N-]
• InChI: InChI=1S/C30H34N6O4/c1-2-3-18-32-35-29(38)30(21-22-10-5-4-6-11-22)27(25-12-7-8-13-26(25)34-36-31)40-28(33-30)23-14-16-24(17-15-23)39-20-9-19-37/h4-8,10-17,27,32,37H,2-3,9,18-21H2,1H3,(H,35,38)/t27-,30-/m0/s1
• InChIKey: KWDFDFODSCOBQL-FIBWVYCGSA-N
• XLogP: 5.31
• TPSA: 140.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.64
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S,5S)-5-(2-azidophenyl)-4-benzyl-N'-butyl-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide?

The IUPAC name of (4S,5S)-5-(2-azidophenyl)-4-benzyl-N'-butyl-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide (CID 23919876) is (4S,5S)-5-(2-azidophenyl)-4-benzyl-N'-butyl-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide.

What is the SMILES notation for (4S,5S)-5-(2-azidophenyl)-4-benzyl-N'-butyl-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide?

The canonical SMILES for (4S,5S)-5-(2-azidophenyl)-4-benzyl-N'-butyl-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide is CCCCNNC(=O)[C@@]1(Cc2ccccc2)N=C(c2ccc(OCCCO)cc2)O[C@H]1c1ccccc1N=[N+]=[N-].

What is the InChIKey of (4S,5S)-5-(2-azidophenyl)-4-benzyl-N'-butyl-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide?

The InChIKey is KWDFDFODSCOBQL-FIBWVYCGSA-N. The full InChI is InChI=1S/C30H34N6O4/c1-2-3-18-32-35-29(38)30(21-22-10-5-4-6-11-22)27(25-12-7-8-13-26(25)34-36-31)40-28(33-30)23-14-16-24(17-15-23)39-20-9-19-37/h4-8,10-17,27,32,37H,2-3,9,18-21H2,1H3,(H,35,38)/t27-,30-/m0/s1.

What are the key properties of (4S,5S)-5-(2-azidophenyl)-4-benzyl-N'-butyl-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide?

(4S,5S)-5-(2-azidophenyl)-4-benzyl-N'-butyl-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide has a molecular weight of 542.64 g/mol, XLogP of 5.31, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,5S)-5-(2-azidophenyl)-4-benzyl-N'-butyl-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide is sourced from PubChem (CID 23919876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).