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

C28H29FN6O4 — CID 23806896

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

(4S)-4-[(2-azidophenyl)methyl]-N'-[2-(4-fluorophenyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide (PubChem CID 23806896) has the molecular formula C28H29FN6O4 and a molecular weight of 532.58 g/mol. Its IUPAC name is (4S)-4-[(2-azidophenyl)methyl]-N'-[2-(4-fluorophenyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide.

Molecular Properties

• Compound Name: (4S)-4-[(2-azidophenyl)methyl]-N'-[2-(4-fluorophenyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide
• PubChem CID: 23806896
• Molecular Formula: C28H29FN6O4
• Molecular Weight: 532.58 g/mol
• Exact Mass: 532.22
• IUPAC Name: (4S)-4-[(2-azidophenyl)methyl]-N'-[2-(4-fluorophenyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide
• SMILES: [N-]=[N+]=Nc1ccccc1C[C@@]1(C(=O)NNCCc2ccc(F)cc2)COC(c2ccc(OCCCO)cc2)=N1
• InChI: InChI=1S/C28H29FN6O4/c29-23-10-6-20(7-11-23)14-15-31-34-27(37)28(18-22-4-1-2-5-25(22)33-35-30)19-39-26(32-28)21-8-12-24(13-9-21)38-17-3-16-36/h1-2,4-13,31,36H,3,14-19H2,(H,34,37)/t28-/m0/s1
• InChIKey: NMBMASFBBHNIQX-NDEPHWFRSA-N
• XLogP: 4.15
• TPSA: 140.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.58
LogP ≤ 5	4.15
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)-4-[(2-azidophenyl)methyl]-N'-[2-(4-fluorophenyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide?

The IUPAC name of (4S)-4-[(2-azidophenyl)methyl]-N'-[2-(4-fluorophenyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide (CID 23806896) is (4S)-4-[(2-azidophenyl)methyl]-N'-[2-(4-fluorophenyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide.

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

The canonical SMILES for (4S)-4-[(2-azidophenyl)methyl]-N'-[2-(4-fluorophenyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide is [N-]=[N+]=Nc1ccccc1C[C@@]1(C(=O)NNCCc2ccc(F)cc2)COC(c2ccc(OCCCO)cc2)=N1.

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

The InChIKey is NMBMASFBBHNIQX-NDEPHWFRSA-N. The full InChI is InChI=1S/C28H29FN6O4/c29-23-10-6-20(7-11-23)14-15-31-34-27(37)28(18-22-4-1-2-5-25(22)33-35-30)19-39-26(32-28)21-8-12-24(13-9-21)38-17-3-16-36/h1-2,4-13,31,36H,3,14-19H2,(H,34,37)/t28-/m0/s1.

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

(4S)-4-[(2-azidophenyl)methyl]-N'-[2-(4-fluorophenyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide has a molecular weight of 532.58 g/mol, XLogP of 4.15, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-[(2-azidophenyl)methyl]-N'-[2-(4-fluorophenyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide is sourced from PubChem (CID 23806896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).