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

C33H31ClN6O4 — CID 23919192

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

(4S,5S)-4-[(2-azidophenyl)methyl]-N'-[(2-chlorophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-phenyl-5H-1,3-oxazole-4-carbohydrazide (PubChem CID 23919192) has the molecular formula C33H31ClN6O4 and a molecular weight of 611.10 g/mol. Its IUPAC name is (4S,5S)-4-[(2-azidophenyl)methyl]-N'-[(2-chlorophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-phenyl-5H-1,3-oxazole-4-carbohydrazide.

Molecular Properties

• Compound Name: (4S,5S)-4-[(2-azidophenyl)methyl]-N'-[(2-chlorophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-phenyl-5H-1,3-oxazole-4-carbohydrazide
• PubChem CID: 23919192
• Molecular Formula: C33H31ClN6O4
• Molecular Weight: 611.10 g/mol
• Exact Mass: 610.21
• IUPAC Name: (4S,5S)-4-[(2-azidophenyl)methyl]-N'-[(2-chlorophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-phenyl-5H-1,3-oxazole-4-carbohydrazide
• SMILES: [N-]=[N+]=Nc1ccccc1C[C@]1(C(=O)NNCc2ccccc2Cl)N=C(c2ccc(OCCCO)cc2)O[C@H]1c1ccccc1
• InChI: InChI=1S/C33H31ClN6O4/c34-28-13-6-4-12-26(28)22-36-39-32(42)33(21-25-11-5-7-14-29(25)38-40-35)30(23-9-2-1-3-10-23)44-31(37-33)24-15-17-27(18-16-24)43-20-8-19-41/h1-7,9-18,30,36,41H,8,19-22H2,(H,39,42)/t30-,33-/m0/s1
• InChIKey: VMVVPOXTXWISRX-DITALETJSA-N
• XLogP: 6.36
• TPSA: 140.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.10
LogP ≤ 5	6.36
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-chlorophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-phenyl-5H-1,3-oxazole-4-carbohydrazide?

The IUPAC name of (4S,5S)-4-[(2-azidophenyl)methyl]-N'-[(2-chlorophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-phenyl-5H-1,3-oxazole-4-carbohydrazide (CID 23919192) is (4S,5S)-4-[(2-azidophenyl)methyl]-N'-[(2-chlorophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-phenyl-5H-1,3-oxazole-4-carbohydrazide.

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

The canonical SMILES for (4S,5S)-4-[(2-azidophenyl)methyl]-N'-[(2-chlorophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-phenyl-5H-1,3-oxazole-4-carbohydrazide is [N-]=[N+]=Nc1ccccc1C[C@]1(C(=O)NNCc2ccccc2Cl)N=C(c2ccc(OCCCO)cc2)O[C@H]1c1ccccc1.

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

The InChIKey is VMVVPOXTXWISRX-DITALETJSA-N. The full InChI is InChI=1S/C33H31ClN6O4/c34-28-13-6-4-12-26(28)22-36-39-32(42)33(21-25-11-5-7-14-29(25)38-40-35)30(23-9-2-1-3-10-23)44-31(37-33)24-15-17-27(18-16-24)43-20-8-19-41/h1-7,9-18,30,36,41H,8,19-22H2,(H,39,42)/t30-,33-/m0/s1.

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

(4S,5S)-4-[(2-azidophenyl)methyl]-N'-[(2-chlorophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-phenyl-5H-1,3-oxazole-4-carbohydrazide has a molecular weight of 611.10 g/mol, XLogP of 6.36, 13 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-chlorophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-phenyl-5H-1,3-oxazole-4-carbohydrazide is sourced from PubChem (CID 23919192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).