(4S,5S)-5-(2-azidophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-N',N'-dimethyl-4-[(E)-3-phenylprop-2-enyl]-5H-1,3-oxazole-4-carbohydrazide

C30H32N6O4 — CID 23864075

About (4S,5S)-5-(2-azidophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-N',N'-dimethyl-4-[(E)-3-phenylprop-2-enyl]-5H-1,3-oxazole-4-carbohydrazide

(4S,5S)-5-(2-azidophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-N',N'-dimethyl-4-[(E)-3-phenylprop-2-enyl]-5H-1,3-oxazole-4-carbohydrazide (PubChem CID 23864075) has the molecular formula C30H32N6O4 and a molecular weight of 540.62 g/mol. Its IUPAC name is (4S,5S)-5-(2-azidophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-N',N'-dimethyl-4-[(E)-3-phenylprop-2-enyl]-5H-1,3-oxazole-4-carbohydrazide.

Molecular Properties

• Compound Name: (4S,5S)-5-(2-azidophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-N',N'-dimethyl-4-[(E)-3-phenylprop-2-enyl]-5H-1,3-oxazole-4-carbohydrazide
• PubChem CID: 23864075
• Molecular Formula: C30H32N6O4
• Molecular Weight: 540.62 g/mol
• Exact Mass: 540.25
• IUPAC Name: (4S,5S)-5-(2-azidophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-N',N'-dimethyl-4-[(E)-3-phenylprop-2-enyl]-5H-1,3-oxazole-4-carbohydrazide
• SMILES: CN(C)NC(=O)[C@@]1(C/C=C/c2ccccc2)N=C(c2ccc(OCCCO)cc2)O[C@H]1c1ccccc1N=[N+]=[N-]
• InChI: InChI=1S/C30H32N6O4/c1-36(2)34-29(38)30(19-8-12-22-10-4-3-5-11-22)27(25-13-6-7-14-26(25)33-35-31)40-28(32-30)23-15-17-24(18-16-23)39-21-9-20-37/h3-8,10-18,27,37H,9,19-21H2,1-2H3,(H,34,38)/b12-8+/t27-,30-/m0/s1
• InChIKey: CZWZHMVVETWCSK-WHXDXNHGSA-N
• XLogP: 5.34
• TPSA: 132.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.62
LogP ≤ 5	5.34
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)-5-(2-azidophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-N',N'-dimethyl-4-[(E)-3-phenylprop-2-enyl]-5H-1,3-oxazole-4-carbohydrazide?

The IUPAC name of (4S,5S)-5-(2-azidophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-N',N'-dimethyl-4-[(E)-3-phenylprop-2-enyl]-5H-1,3-oxazole-4-carbohydrazide (CID 23864075) is (4S,5S)-5-(2-azidophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-N',N'-dimethyl-4-[(E)-3-phenylprop-2-enyl]-5H-1,3-oxazole-4-carbohydrazide.

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

The canonical SMILES for (4S,5S)-5-(2-azidophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-N',N'-dimethyl-4-[(E)-3-phenylprop-2-enyl]-5H-1,3-oxazole-4-carbohydrazide is CN(C)NC(=O)[C@@]1(C/C=C/c2ccccc2)N=C(c2ccc(OCCCO)cc2)O[C@H]1c1ccccc1N=[N+]=[N-].

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

The InChIKey is CZWZHMVVETWCSK-WHXDXNHGSA-N. The full InChI is InChI=1S/C30H32N6O4/c1-36(2)34-29(38)30(19-8-12-22-10-4-3-5-11-22)27(25-13-6-7-14-26(25)33-35-31)40-28(32-30)23-15-17-24(18-16-23)39-21-9-20-37/h3-8,10-18,27,37H,9,19-21H2,1-2H3,(H,34,38)/b12-8+/t27-,30-/m0/s1.

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

(4S,5S)-5-(2-azidophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-N',N'-dimethyl-4-[(E)-3-phenylprop-2-enyl]-5H-1,3-oxazole-4-carbohydrazide has a molecular weight of 540.62 g/mol, XLogP of 5.34, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,5S)-5-(2-azidophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-N',N'-dimethyl-4-[(E)-3-phenylprop-2-enyl]-5H-1,3-oxazole-4-carbohydrazide is sourced from PubChem (CID 23864075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).