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

C39H36N6O4 — CID 23919975

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

(4S,5S)-4-[(2-azidophenyl)methyl]-N'-benzyl-2-[4-(3-hydroxypropoxy)phenyl]-5-(4-phenylphenyl)-5H-1,3-oxazole-4-carbohydrazide (PubChem CID 23919975) has the molecular formula C39H36N6O4 and a molecular weight of 652.76 g/mol. Its IUPAC name is (4S,5S)-4-[(2-azidophenyl)methyl]-N'-benzyl-2-[4-(3-hydroxypropoxy)phenyl]-5-(4-phenylphenyl)-5H-1,3-oxazole-4-carbohydrazide.

Molecular Properties

• Compound Name: (4S,5S)-4-[(2-azidophenyl)methyl]-N'-benzyl-2-[4-(3-hydroxypropoxy)phenyl]-5-(4-phenylphenyl)-5H-1,3-oxazole-4-carbohydrazide
• PubChem CID: 23919975
• Molecular Formula: C39H36N6O4
• Molecular Weight: 652.76 g/mol
• Exact Mass: 652.28
• IUPAC Name: (4S,5S)-4-[(2-azidophenyl)methyl]-N'-benzyl-2-[4-(3-hydroxypropoxy)phenyl]-5-(4-phenylphenyl)-5H-1,3-oxazole-4-carbohydrazide
• SMILES: [N-]=[N+]=Nc1ccccc1C[C@]1(C(=O)NNCc2ccccc2)N=C(c2ccc(OCCCO)cc2)O[C@H]1c1ccc(-c2ccccc2)cc1
• InChI: InChI=1S/C39H36N6O4/c40-45-43-35-15-8-7-14-33(35)26-39(38(47)44-41-27-28-10-3-1-4-11-28)36(31-18-16-30(17-19-31)29-12-5-2-6-13-29)49-37(42-39)32-20-22-34(23-21-32)48-25-9-24-46/h1-8,10-23,36,41,46H,9,24-27H2,(H,44,47)/t36-,39-/m0/s1
• InChIKey: LNIBDRCXBMLKJP-VQIIKMDRSA-N
• XLogP: 7.38
• TPSA: 140.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.76
LogP ≤ 5	7.38
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]-N'-benzyl-2-[4-(3-hydroxypropoxy)phenyl]-5-(4-phenylphenyl)-5H-1,3-oxazole-4-carbohydrazide?

The IUPAC name of (4S,5S)-4-[(2-azidophenyl)methyl]-N'-benzyl-2-[4-(3-hydroxypropoxy)phenyl]-5-(4-phenylphenyl)-5H-1,3-oxazole-4-carbohydrazide (CID 23919975) is (4S,5S)-4-[(2-azidophenyl)methyl]-N'-benzyl-2-[4-(3-hydroxypropoxy)phenyl]-5-(4-phenylphenyl)-5H-1,3-oxazole-4-carbohydrazide.

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

The canonical SMILES for (4S,5S)-4-[(2-azidophenyl)methyl]-N'-benzyl-2-[4-(3-hydroxypropoxy)phenyl]-5-(4-phenylphenyl)-5H-1,3-oxazole-4-carbohydrazide is [N-]=[N+]=Nc1ccccc1C[C@]1(C(=O)NNCc2ccccc2)N=C(c2ccc(OCCCO)cc2)O[C@H]1c1ccc(-c2ccccc2)cc1.

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

The InChIKey is LNIBDRCXBMLKJP-VQIIKMDRSA-N. The full InChI is InChI=1S/C39H36N6O4/c40-45-43-35-15-8-7-14-33(35)26-39(38(47)44-41-27-28-10-3-1-4-11-28)36(31-18-16-30(17-19-31)29-12-5-2-6-13-29)49-37(42-39)32-20-22-34(23-21-32)48-25-9-24-46/h1-8,10-23,36,41,46H,9,24-27H2,(H,44,47)/t36-,39-/m0/s1.

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

(4S,5S)-4-[(2-azidophenyl)methyl]-N'-benzyl-2-[4-(3-hydroxypropoxy)phenyl]-5-(4-phenylphenyl)-5H-1,3-oxazole-4-carbohydrazide has a molecular weight of 652.76 g/mol, XLogP of 7.38, 14 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]-N'-benzyl-2-[4-(3-hydroxypropoxy)phenyl]-5-(4-phenylphenyl)-5H-1,3-oxazole-4-carbohydrazide is sourced from PubChem (CID 23919975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).