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

C30H34N6O4 — CID 23891785

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

(4S,5S)-4-[(2-azidophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-N'-(2-methylpropyl)-5-phenyl-5H-1,3-oxazole-4-carbohydrazide (PubChem CID 23891785) has the molecular formula C30H34N6O4 and a molecular weight of 542.64 g/mol. Its IUPAC name is (4S,5S)-4-[(2-azidophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-N'-(2-methylpropyl)-5-phenyl-5H-1,3-oxazole-4-carbohydrazide.

Molecular Properties

• Compound Name: (4S,5S)-4-[(2-azidophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-N'-(2-methylpropyl)-5-phenyl-5H-1,3-oxazole-4-carbohydrazide
• PubChem CID: 23891785
• Molecular Formula: C30H34N6O4
• Molecular Weight: 542.64 g/mol
• Exact Mass: 542.26
• IUPAC Name: (4S,5S)-4-[(2-azidophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-N'-(2-methylpropyl)-5-phenyl-5H-1,3-oxazole-4-carbohydrazide
• SMILES: CC(C)CNNC(=O)[C@@]1(Cc2ccccc2N=[N+]=[N-])N=C(c2ccc(OCCCO)cc2)O[C@H]1c1ccccc1
• InChI: InChI=1S/C30H34N6O4/c1-21(2)20-32-35-29(38)30(19-24-11-6-7-12-26(24)34-36-31)27(22-9-4-3-5-10-22)40-28(33-30)23-13-15-25(16-14-23)39-18-8-17-37/h3-7,9-16,21,27,32,37H,8,17-20H2,1-2H3,(H,35,38)/t27-,30-/m0/s1
• InChIKey: UEILTNIZKKERMH-FIBWVYCGSA-N
• XLogP: 5.17
• TPSA: 140.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.64
LogP ≤ 5	5.17
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)-4-[(2-azidophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-N'-(2-methylpropyl)-5-phenyl-5H-1,3-oxazole-4-carbohydrazide?

The IUPAC name of (4S,5S)-4-[(2-azidophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-N'-(2-methylpropyl)-5-phenyl-5H-1,3-oxazole-4-carbohydrazide (CID 23891785) is (4S,5S)-4-[(2-azidophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-N'-(2-methylpropyl)-5-phenyl-5H-1,3-oxazole-4-carbohydrazide.

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

The canonical SMILES for (4S,5S)-4-[(2-azidophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-N'-(2-methylpropyl)-5-phenyl-5H-1,3-oxazole-4-carbohydrazide is CC(C)CNNC(=O)[C@@]1(Cc2ccccc2N=[N+]=[N-])N=C(c2ccc(OCCCO)cc2)O[C@H]1c1ccccc1.

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

The InChIKey is UEILTNIZKKERMH-FIBWVYCGSA-N. The full InChI is InChI=1S/C30H34N6O4/c1-21(2)20-32-35-29(38)30(19-24-11-6-7-12-26(24)34-36-31)27(22-9-4-3-5-10-22)40-28(33-30)23-13-15-25(16-14-23)39-18-8-17-37/h3-7,9-16,21,27,32,37H,8,17-20H2,1-2H3,(H,35,38)/t27-,30-/m0/s1.

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

(4S,5S)-4-[(2-azidophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-N'-(2-methylpropyl)-5-phenyl-5H-1,3-oxazole-4-carbohydrazide has a molecular weight of 542.64 g/mol, XLogP of 5.17, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,5S)-4-[(2-azidophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-N'-(2-methylpropyl)-5-phenyl-5H-1,3-oxazole-4-carbohydrazide is sourced from PubChem (CID 23891785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).