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

C34H33BrN6O4 — CID 23807043

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

(4S,5S)-5-(2-azidophenyl)-4-benzyl-N'-[2-(4-bromophenyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide (PubChem CID 23807043) has the molecular formula C34H33BrN6O4 and a molecular weight of 669.58 g/mol. Its IUPAC name is (4S,5S)-5-(2-azidophenyl)-4-benzyl-N'-[2-(4-bromophenyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide.

Molecular Properties

• Compound Name: (4S,5S)-5-(2-azidophenyl)-4-benzyl-N'-[2-(4-bromophenyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide
• PubChem CID: 23807043
• Molecular Formula: C34H33BrN6O4
• Molecular Weight: 669.58 g/mol
• Exact Mass: 668.17
• IUPAC Name: (4S,5S)-5-(2-azidophenyl)-4-benzyl-N'-[2-(4-bromophenyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide
• SMILES: [N-]=[N+]=Nc1ccccc1[C@@H]1OC(c2ccc(OCCCO)cc2)=N[C@]1(Cc1ccccc1)C(=O)NNCCc1ccc(Br)cc1
• InChI: InChI=1S/C34H33BrN6O4/c35-27-15-11-24(12-16-27)19-20-37-40-33(43)34(23-25-7-2-1-3-8-25)31(29-9-4-5-10-30(29)39-41-36)45-32(38-34)26-13-17-28(18-14-26)44-22-6-21-42/h1-5,7-18,31,37,42H,6,19-23H2,(H,40,43)/t31-,34-/m0/s1
• InChIKey: HDOZYMIEQLJMNL-VBTAUBHQSA-N
• XLogP: 6.52
• TPSA: 140.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	669.58
LogP ≤ 5	6.52
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)-5-(2-azidophenyl)-4-benzyl-N'-[2-(4-bromophenyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide?

The IUPAC name of (4S,5S)-5-(2-azidophenyl)-4-benzyl-N'-[2-(4-bromophenyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide (CID 23807043) is (4S,5S)-5-(2-azidophenyl)-4-benzyl-N'-[2-(4-bromophenyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide.

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

The canonical SMILES for (4S,5S)-5-(2-azidophenyl)-4-benzyl-N'-[2-(4-bromophenyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide is [N-]=[N+]=Nc1ccccc1[C@@H]1OC(c2ccc(OCCCO)cc2)=N[C@]1(Cc1ccccc1)C(=O)NNCCc1ccc(Br)cc1.

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

The InChIKey is HDOZYMIEQLJMNL-VBTAUBHQSA-N. The full InChI is InChI=1S/C34H33BrN6O4/c35-27-15-11-24(12-16-27)19-20-37-40-33(43)34(23-25-7-2-1-3-8-25)31(29-9-4-5-10-30(29)39-41-36)45-32(38-34)26-13-17-28(18-14-26)44-22-6-21-42/h1-5,7-18,31,37,42H,6,19-23H2,(H,40,43)/t31-,34-/m0/s1.

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

(4S,5S)-5-(2-azidophenyl)-4-benzyl-N'-[2-(4-bromophenyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide has a molecular weight of 669.58 g/mol, XLogP of 6.52, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,5S)-5-(2-azidophenyl)-4-benzyl-N'-[2-(4-bromophenyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide is sourced from PubChem (CID 23807043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).