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

C35H34BrFN6O4 — CID 23919886

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

(4S,5S)-5-[2-(azidomethyl)phenyl]-4-[(4-bromophenyl)methyl]-N'-[2-(3-fluorophenyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide (PubChem CID 23919886) has the molecular formula C35H34BrFN6O4 and a molecular weight of 701.60 g/mol. Its IUPAC name is (4S,5S)-5-[2-(azidomethyl)phenyl]-4-[(4-bromophenyl)methyl]-N'-[2-(3-fluorophenyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide.

Molecular Properties

• Compound Name: (4S,5S)-5-[2-(azidomethyl)phenyl]-4-[(4-bromophenyl)methyl]-N'-[2-(3-fluorophenyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide
• PubChem CID: 23919886
• Molecular Formula: C35H34BrFN6O4
• Molecular Weight: 701.60 g/mol
• Exact Mass: 700.18
• IUPAC Name: (4S,5S)-5-[2-(azidomethyl)phenyl]-4-[(4-bromophenyl)methyl]-N'-[2-(3-fluorophenyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide
• SMILES: [N-]=[N+]=NCc1ccccc1[C@@H]1OC(c2ccc(OCCCO)cc2)=N[C@]1(Cc1ccc(Br)cc1)C(=O)NNCCc1cccc(F)c1
• InChI: InChI=1S/C35H34BrFN6O4/c36-28-13-9-25(10-14-28)22-35(34(45)42-39-18-17-24-5-3-7-29(37)21-24)32(31-8-2-1-6-27(31)23-40-43-38)47-33(41-35)26-11-15-30(16-12-26)46-20-4-19-44/h1-3,5-16,21,32,39,44H,4,17-20,22-23H2,(H,42,45)/t32-,35-/m0/s1
• InChIKey: XGLFXRBVCUUIHB-SHUZPENHSA-N
• XLogP: 6.52
• TPSA: 140.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	701.60
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-(azidomethyl)phenyl]-4-[(4-bromophenyl)methyl]-N'-[2-(3-fluorophenyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide?

The IUPAC name of (4S,5S)-5-[2-(azidomethyl)phenyl]-4-[(4-bromophenyl)methyl]-N'-[2-(3-fluorophenyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide (CID 23919886) is (4S,5S)-5-[2-(azidomethyl)phenyl]-4-[(4-bromophenyl)methyl]-N'-[2-(3-fluorophenyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide.

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

The canonical SMILES for (4S,5S)-5-[2-(azidomethyl)phenyl]-4-[(4-bromophenyl)methyl]-N'-[2-(3-fluorophenyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide is [N-]=[N+]=NCc1ccccc1[C@@H]1OC(c2ccc(OCCCO)cc2)=N[C@]1(Cc1ccc(Br)cc1)C(=O)NNCCc1cccc(F)c1.

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

The InChIKey is XGLFXRBVCUUIHB-SHUZPENHSA-N. The full InChI is InChI=1S/C35H34BrFN6O4/c36-28-13-9-25(10-14-28)22-35(34(45)42-39-18-17-24-5-3-7-29(37)21-24)32(31-8-2-1-6-27(31)23-40-43-38)47-33(41-35)26-11-15-30(16-12-26)46-20-4-19-44/h1-3,5-16,21,32,39,44H,4,17-20,22-23H2,(H,42,45)/t32-,35-/m0/s1.

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

(4S,5S)-5-[2-(azidomethyl)phenyl]-4-[(4-bromophenyl)methyl]-N'-[2-(3-fluorophenyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide has a molecular weight of 701.60 g/mol, XLogP of 6.52, 15 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,5S)-5-[2-(azidomethyl)phenyl]-4-[(4-bromophenyl)methyl]-N'-[2-(3-fluorophenyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide is sourced from PubChem (CID 23919886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).