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

C34H32BrClN6O4 — CID 23806952

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

(4S,5S)-5-(2-azidophenyl)-4-[(4-bromophenyl)methyl]-N'-[2-(4-chlorophenyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide (PubChem CID 23806952) has the molecular formula C34H32BrClN6O4 and a molecular weight of 704.02 g/mol. Its IUPAC name is (4S,5S)-5-(2-azidophenyl)-4-[(4-bromophenyl)methyl]-N'-[2-(4-chlorophenyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide.

Molecular Properties

• Compound Name: (4S,5S)-5-(2-azidophenyl)-4-[(4-bromophenyl)methyl]-N'-[2-(4-chlorophenyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide
• PubChem CID: 23806952
• Molecular Formula: C34H32BrClN6O4
• Molecular Weight: 704.02 g/mol
• Exact Mass: 702.14
• IUPAC Name: (4S,5S)-5-(2-azidophenyl)-4-[(4-bromophenyl)methyl]-N'-[2-(4-chlorophenyl)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(Cc1ccc(Br)cc1)C(=O)NNCCc1ccc(Cl)cc1
• InChI: InChI=1S/C34H32BrClN6O4/c35-26-12-6-24(7-13-26)22-34(33(44)41-38-19-18-23-8-14-27(36)15-9-23)31(29-4-1-2-5-30(29)40-42-37)46-32(39-34)25-10-16-28(17-11-25)45-21-3-20-43/h1-2,4-17,31,38,43H,3,18-22H2,(H,41,44)/t31-,34-/m0/s1
• InChIKey: UDQUWUQMWBWADF-VBTAUBHQSA-N
• XLogP: 7.17
• TPSA: 140.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	704.02
LogP ≤ 5	7.17
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-[(4-bromophenyl)methyl]-N'-[2-(4-chlorophenyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide?

The IUPAC name of (4S,5S)-5-(2-azidophenyl)-4-[(4-bromophenyl)methyl]-N'-[2-(4-chlorophenyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide (CID 23806952) is (4S,5S)-5-(2-azidophenyl)-4-[(4-bromophenyl)methyl]-N'-[2-(4-chlorophenyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide.

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

The canonical SMILES for (4S,5S)-5-(2-azidophenyl)-4-[(4-bromophenyl)methyl]-N'-[2-(4-chlorophenyl)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(Cc1ccc(Br)cc1)C(=O)NNCCc1ccc(Cl)cc1.

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

The InChIKey is UDQUWUQMWBWADF-VBTAUBHQSA-N. The full InChI is InChI=1S/C34H32BrClN6O4/c35-26-12-6-24(7-13-26)22-34(33(44)41-38-19-18-23-8-14-27(36)15-9-23)31(29-4-1-2-5-30(29)40-42-37)46-32(39-34)25-10-16-28(17-11-25)45-21-3-20-43/h1-2,4-17,31,38,43H,3,18-22H2,(H,41,44)/t31-,34-/m0/s1.

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

(4S,5S)-5-(2-azidophenyl)-4-[(4-bromophenyl)methyl]-N'-[2-(4-chlorophenyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide has a molecular weight of 704.02 g/mol, XLogP of 7.17, 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-[(4-bromophenyl)methyl]-N'-[2-(4-chlorophenyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide is sourced from PubChem (CID 23806952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).