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

C23H28N6O4 — CID 23835015

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

(4S,5S)-4-[(2-azidophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-N',N',5-trimethyl-5H-1,3-oxazole-4-carbohydrazide (PubChem CID 23835015) has the molecular formula C23H28N6O4 and a molecular weight of 452.52 g/mol. Its IUPAC name is (4S,5S)-4-[(2-azidophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-N',N',5-trimethyl-5H-1,3-oxazole-4-carbohydrazide.

Molecular Properties

• Compound Name: (4S,5S)-4-[(2-azidophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-N',N',5-trimethyl-5H-1,3-oxazole-4-carbohydrazide
• PubChem CID: 23835015
• Molecular Formula: C23H28N6O4
• Molecular Weight: 452.52 g/mol
• Exact Mass: 452.22
• IUPAC Name: (4S,5S)-4-[(2-azidophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-N',N',5-trimethyl-5H-1,3-oxazole-4-carbohydrazide
• SMILES: C[C@@H]1OC(c2ccc(OCCCO)cc2)=N[C@]1(Cc1ccccc1N=[N+]=[N-])C(=O)NN(C)C
• InChI: InChI=1S/C23H28N6O4/c1-16-23(22(31)27-29(2)3,15-18-7-4-5-8-20(18)26-28-24)25-21(33-16)17-9-11-19(12-10-17)32-14-6-13-30/h4-5,7-12,16,30H,6,13-15H2,1-3H3,(H,27,31)/t16-,23-/m0/s1
• InChIKey: TUYACNYDDOTRJY-HJPURHCSSA-N
• XLogP: 3.13
• TPSA: 132.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	452.52
LogP ≤ 5	3.13
H-Bond Donors ≤ 5	2
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]-2-[4-(3-hydroxypropoxy)phenyl]-N',N',5-trimethyl-5H-1,3-oxazole-4-carbohydrazide?

The IUPAC name of (4S,5S)-4-[(2-azidophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-N',N',5-trimethyl-5H-1,3-oxazole-4-carbohydrazide (CID 23835015) is (4S,5S)-4-[(2-azidophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-N',N',5-trimethyl-5H-1,3-oxazole-4-carbohydrazide.

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

The canonical SMILES for (4S,5S)-4-[(2-azidophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-N',N',5-trimethyl-5H-1,3-oxazole-4-carbohydrazide is C[C@@H]1OC(c2ccc(OCCCO)cc2)=N[C@]1(Cc1ccccc1N=[N+]=[N-])C(=O)NN(C)C.

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

The InChIKey is TUYACNYDDOTRJY-HJPURHCSSA-N. The full InChI is InChI=1S/C23H28N6O4/c1-16-23(22(31)27-29(2)3,15-18-7-4-5-8-20(18)26-28-24)25-21(33-16)17-9-11-19(12-10-17)32-14-6-13-30/h4-5,7-12,16,30H,6,13-15H2,1-3H3,(H,27,31)/t16-,23-/m0/s1.

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

(4S,5S)-4-[(2-azidophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-N',N',5-trimethyl-5H-1,3-oxazole-4-carbohydrazide has a molecular weight of 452.52 g/mol, XLogP of 3.13, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,5S)-4-[(2-azidophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-N',N',5-trimethyl-5H-1,3-oxazole-4-carbohydrazide is sourced from PubChem (CID 23835015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).