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

C38H36N6O5 — CID 23835758

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

(4S,5S)-4-[(2-azidophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(3-methoxyphenyl)-N'-(naphthalen-1-ylmethyl)-5H-1,3-oxazole-4-carbohydrazide (PubChem CID 23835758) has the molecular formula C38H36N6O5 and a molecular weight of 656.74 g/mol. Its IUPAC name is (4S,5S)-4-[(2-azidophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(3-methoxyphenyl)-N'-(naphthalen-1-ylmethyl)-5H-1,3-oxazole-4-carbohydrazide.

Molecular Properties

• Compound Name: (4S,5S)-4-[(2-azidophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(3-methoxyphenyl)-N'-(naphthalen-1-ylmethyl)-5H-1,3-oxazole-4-carbohydrazide
• PubChem CID: 23835758
• Molecular Formula: C38H36N6O5
• Molecular Weight: 656.74 g/mol
• Exact Mass: 656.27
• IUPAC Name: (4S,5S)-4-[(2-azidophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(3-methoxyphenyl)-N'-(naphthalen-1-ylmethyl)-5H-1,3-oxazole-4-carbohydrazide
• SMILES: COc1cccc([C@@H]2OC(c3ccc(OCCCO)cc3)=N[C@]2(Cc2ccccc2N=[N+]=[N-])C(=O)NNCc2cccc3ccccc23)c1
• InChI: InChI=1S/C38H36N6O5/c1-47-32-14-7-12-28(23-32)35-38(24-29-10-3-5-16-34(29)42-44-39,41-36(49-35)27-17-19-31(20-18-27)48-22-8-21-45)37(46)43-40-25-30-13-6-11-26-9-2-4-15-33(26)30/h2-7,9-20,23,35,40,45H,8,21-22,24-25H2,1H3,(H,43,46)/t35-,38-/m0/s1
• InChIKey: NSNXZPFFAWMPAM-LFGICVIVSA-N
• XLogP: 6.87
• TPSA: 150.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	656.74
LogP ≤ 5	6.87
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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]-5-(3-methoxyphenyl)-N'-(naphthalen-1-ylmethyl)-5H-1,3-oxazole-4-carbohydrazide?

The IUPAC name of (4S,5S)-4-[(2-azidophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(3-methoxyphenyl)-N'-(naphthalen-1-ylmethyl)-5H-1,3-oxazole-4-carbohydrazide (CID 23835758) is (4S,5S)-4-[(2-azidophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(3-methoxyphenyl)-N'-(naphthalen-1-ylmethyl)-5H-1,3-oxazole-4-carbohydrazide.

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

The canonical SMILES for (4S,5S)-4-[(2-azidophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(3-methoxyphenyl)-N'-(naphthalen-1-ylmethyl)-5H-1,3-oxazole-4-carbohydrazide is COc1cccc([C@@H]2OC(c3ccc(OCCCO)cc3)=N[C@]2(Cc2ccccc2N=[N+]=[N-])C(=O)NNCc2cccc3ccccc23)c1.

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

The InChIKey is NSNXZPFFAWMPAM-LFGICVIVSA-N. The full InChI is InChI=1S/C38H36N6O5/c1-47-32-14-7-12-28(23-32)35-38(24-29-10-3-5-16-34(29)42-44-39,41-36(49-35)27-17-19-31(20-18-27)48-22-8-21-45)37(46)43-40-25-30-13-6-11-26-9-2-4-15-33(26)30/h2-7,9-20,23,35,40,45H,8,21-22,24-25H2,1H3,(H,43,46)/t35-,38-/m0/s1.

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

(4S,5S)-4-[(2-azidophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(3-methoxyphenyl)-N'-(naphthalen-1-ylmethyl)-5H-1,3-oxazole-4-carbohydrazide has a molecular weight of 656.74 g/mol, XLogP of 6.87, 14 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,5S)-4-[(2-azidophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(3-methoxyphenyl)-N'-(naphthalen-1-ylmethyl)-5H-1,3-oxazole-4-carbohydrazide is sourced from PubChem (CID 23835758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).