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

C40H36F2N6O4 — CID 23806402

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

(4S,5S)-4-[(2-azidophenyl)methyl]-N'-[2-(3,5-difluorophenyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(4-phenylphenyl)-5H-1,3-oxazole-4-carbohydrazide (PubChem CID 23806402) has the molecular formula C40H36F2N6O4 and a molecular weight of 702.76 g/mol. Its IUPAC name is (4S,5S)-4-[(2-azidophenyl)methyl]-N'-[2-(3,5-difluorophenyl)ethyl]-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'-[2-(3,5-difluorophenyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(4-phenylphenyl)-5H-1,3-oxazole-4-carbohydrazide
• PubChem CID: 23806402
• Molecular Formula: C40H36F2N6O4
• Molecular Weight: 702.76 g/mol
• Exact Mass: 702.28
• IUPAC Name: (4S,5S)-4-[(2-azidophenyl)methyl]-N'-[2-(3,5-difluorophenyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(4-phenylphenyl)-5H-1,3-oxazole-4-carbohydrazide
• SMILES: [N-]=[N+]=Nc1ccccc1C[C@]1(C(=O)NNCCc2cc(F)cc(F)c2)N=C(c2ccc(OCCCO)cc2)O[C@H]1c1ccc(-c2ccccc2)cc1
• InChI: InChI=1S/C40H36F2N6O4/c41-33-23-27(24-34(42)25-33)19-20-44-47-39(50)40(26-32-9-4-5-10-36(32)46-48-43)37(30-13-11-29(12-14-30)28-7-2-1-3-8-28)52-38(45-40)31-15-17-35(18-16-31)51-22-6-21-49/h1-5,7-18,23-25,37,44,49H,6,19-22,26H2,(H,47,50)/t37-,40-/m0/s1
• InChIKey: GTUNTPZESPGUHY-DFUITMLUSA-N
• XLogP: 7.70
• TPSA: 140.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	702.76
LogP ≤ 5	7.70
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'-[2-(3,5-difluorophenyl)ethyl]-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'-[2-(3,5-difluorophenyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(4-phenylphenyl)-5H-1,3-oxazole-4-carbohydrazide (CID 23806402) is (4S,5S)-4-[(2-azidophenyl)methyl]-N'-[2-(3,5-difluorophenyl)ethyl]-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'-[2-(3,5-difluorophenyl)ethyl]-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'-[2-(3,5-difluorophenyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(4-phenylphenyl)-5H-1,3-oxazole-4-carbohydrazide is [N-]=[N+]=Nc1ccccc1C[C@]1(C(=O)NNCCc2cc(F)cc(F)c2)N=C(c2ccc(OCCCO)cc2)O[C@H]1c1ccc(-c2ccccc2)cc1.

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

The InChIKey is GTUNTPZESPGUHY-DFUITMLUSA-N. The full InChI is InChI=1S/C40H36F2N6O4/c41-33-23-27(24-34(42)25-33)19-20-44-47-39(50)40(26-32-9-4-5-10-36(32)46-48-43)37(30-13-11-29(12-14-30)28-7-2-1-3-8-28)52-38(45-40)31-15-17-35(18-16-31)51-22-6-21-49/h1-5,7-18,23-25,37,44,49H,6,19-22,26H2,(H,47,50)/t37-,40-/m0/s1.

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

(4S,5S)-4-[(2-azidophenyl)methyl]-N'-[2-(3,5-difluorophenyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(4-phenylphenyl)-5H-1,3-oxazole-4-carbohydrazide has a molecular weight of 702.76 g/mol, XLogP of 7.70, 15 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'-[2-(3,5-difluorophenyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(4-phenylphenyl)-5H-1,3-oxazole-4-carbohydrazide is sourced from PubChem (CID 23806402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).