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

C33H30FN9O4 — CID 23947136

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

(4S,5S)-5-(2-azidophenyl)-4-[(2-azidophenyl)methyl]-N'-[(2-fluorophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide (PubChem CID 23947136) has the molecular formula C33H30FN9O4 and a molecular weight of 635.66 g/mol. Its IUPAC name is (4S,5S)-5-(2-azidophenyl)-4-[(2-azidophenyl)methyl]-N'-[(2-fluorophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide.

Molecular Properties

• Compound Name: (4S,5S)-5-(2-azidophenyl)-4-[(2-azidophenyl)methyl]-N'-[(2-fluorophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide
• PubChem CID: 23947136
• Molecular Formula: C33H30FN9O4
• Molecular Weight: 635.66 g/mol
• Exact Mass: 635.24
• IUPAC Name: (4S,5S)-5-(2-azidophenyl)-4-[(2-azidophenyl)methyl]-N'-[(2-fluorophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide
• SMILES: [N-]=[N+]=Nc1ccccc1C[C@]1(C(=O)NNCc2ccccc2F)N=C(c2ccc(OCCCO)cc2)O[C@H]1c1ccccc1N=[N+]=[N-]
• InChI: InChI=1S/C33H30FN9O4/c34-27-11-4-1-9-24(27)21-37-41-32(45)33(20-23-8-2-5-12-28(23)39-42-35)30(26-10-3-6-13-29(26)40-43-36)47-31(38-33)22-14-16-25(17-15-22)46-19-7-18-44/h1-6,8-17,30,37,44H,7,18-21H2,(H,41,45)/t30-,33-/m0/s1
• InChIKey: LTLOSYRYBFZCRV-DITALETJSA-N
• XLogP: 6.79
• TPSA: 189.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.66
LogP ≤ 5	6.79
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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

The IUPAC name of (4S,5S)-5-(2-azidophenyl)-4-[(2-azidophenyl)methyl]-N'-[(2-fluorophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide (CID 23947136) is (4S,5S)-5-(2-azidophenyl)-4-[(2-azidophenyl)methyl]-N'-[(2-fluorophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide.

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

The canonical SMILES for (4S,5S)-5-(2-azidophenyl)-4-[(2-azidophenyl)methyl]-N'-[(2-fluorophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide is [N-]=[N+]=Nc1ccccc1C[C@]1(C(=O)NNCc2ccccc2F)N=C(c2ccc(OCCCO)cc2)O[C@H]1c1ccccc1N=[N+]=[N-].

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

The InChIKey is LTLOSYRYBFZCRV-DITALETJSA-N. The full InChI is InChI=1S/C33H30FN9O4/c34-27-11-4-1-9-24(27)21-37-41-32(45)33(20-23-8-2-5-12-28(23)39-42-35)30(26-10-3-6-13-29(26)40-43-36)47-31(38-33)22-14-16-25(17-15-22)46-19-7-18-44/h1-6,8-17,30,37,44H,7,18-21H2,(H,41,45)/t30-,33-/m0/s1.

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

(4S,5S)-5-(2-azidophenyl)-4-[(2-azidophenyl)methyl]-N'-[(2-fluorophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide has a molecular weight of 635.66 g/mol, XLogP of 6.79, 14 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,5S)-5-(2-azidophenyl)-4-[(2-azidophenyl)methyl]-N'-[(2-fluorophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide is sourced from PubChem (CID 23947136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).