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

C36H36N6O7 — CID 23778050

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

(4S,5S)-4-[[2-(azidomethyl)phenyl]methyl]-N'-(1,3-benzodioxol-5-ylmethyl)-2-[4-(3-hydroxypropoxy)phenyl]-5-(3-methoxyphenyl)-5H-1,3-oxazole-4-carbohydrazide (PubChem CID 23778050) has the molecular formula C36H36N6O7 and a molecular weight of 664.72 g/mol. Its IUPAC name is (4S,5S)-4-[[2-(azidomethyl)phenyl]methyl]-N'-(1,3-benzodioxol-5-ylmethyl)-2-[4-(3-hydroxypropoxy)phenyl]-5-(3-methoxyphenyl)-5H-1,3-oxazole-4-carbohydrazide.

Molecular Properties

• Compound Name: (4S,5S)-4-[[2-(azidomethyl)phenyl]methyl]-N'-(1,3-benzodioxol-5-ylmethyl)-2-[4-(3-hydroxypropoxy)phenyl]-5-(3-methoxyphenyl)-5H-1,3-oxazole-4-carbohydrazide
• PubChem CID: 23778050
• Molecular Formula: C36H36N6O7
• Molecular Weight: 664.72 g/mol
• Exact Mass: 664.26
• IUPAC Name: (4S,5S)-4-[[2-(azidomethyl)phenyl]methyl]-N'-(1,3-benzodioxol-5-ylmethyl)-2-[4-(3-hydroxypropoxy)phenyl]-5-(3-methoxyphenyl)-5H-1,3-oxazole-4-carbohydrazide
• SMILES: COc1cccc([C@@H]2OC(c3ccc(OCCCO)cc3)=N[C@]2(Cc2ccccc2CN=[N+]=[N-])C(=O)NNCc2ccc3c(c2)OCO3)c1
• InChI: InChI=1S/C36H36N6O7/c1-45-30-9-4-8-26(19-30)33-36(20-27-6-2-3-7-28(27)22-39-42-37,35(44)41-38-21-24-10-15-31-32(18-24)48-23-47-31)40-34(49-33)25-11-13-29(14-12-25)46-17-5-16-43/h2-4,6-15,18-19,33,38,43H,5,16-17,20-23H2,1H3,(H,41,44)/t33-,36-/m0/s1
• InChIKey: VZZZWIQLQUZTKG-JUKUECOXSA-N
• XLogP: 5.32
• TPSA: 168.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	664.72
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

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-(azidomethyl)phenyl]methyl]-N'-(1,3-benzodioxol-5-ylmethyl)-2-[4-(3-hydroxypropoxy)phenyl]-5-(3-methoxyphenyl)-5H-1,3-oxazole-4-carbohydrazide?

The IUPAC name of (4S,5S)-4-[[2-(azidomethyl)phenyl]methyl]-N'-(1,3-benzodioxol-5-ylmethyl)-2-[4-(3-hydroxypropoxy)phenyl]-5-(3-methoxyphenyl)-5H-1,3-oxazole-4-carbohydrazide (CID 23778050) is (4S,5S)-4-[[2-(azidomethyl)phenyl]methyl]-N'-(1,3-benzodioxol-5-ylmethyl)-2-[4-(3-hydroxypropoxy)phenyl]-5-(3-methoxyphenyl)-5H-1,3-oxazole-4-carbohydrazide.

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

The canonical SMILES for (4S,5S)-4-[[2-(azidomethyl)phenyl]methyl]-N'-(1,3-benzodioxol-5-ylmethyl)-2-[4-(3-hydroxypropoxy)phenyl]-5-(3-methoxyphenyl)-5H-1,3-oxazole-4-carbohydrazide is COc1cccc([C@@H]2OC(c3ccc(OCCCO)cc3)=N[C@]2(Cc2ccccc2CN=[N+]=[N-])C(=O)NNCc2ccc3c(c2)OCO3)c1.

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

The InChIKey is VZZZWIQLQUZTKG-JUKUECOXSA-N. The full InChI is InChI=1S/C36H36N6O7/c1-45-30-9-4-8-26(19-30)33-36(20-27-6-2-3-7-28(27)22-39-42-37,35(44)41-38-21-24-10-15-31-32(18-24)48-23-47-31)40-34(49-33)25-11-13-29(14-12-25)46-17-5-16-43/h2-4,6-15,18-19,33,38,43H,5,16-17,20-23H2,1H3,(H,41,44)/t33-,36-/m0/s1.

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

(4S,5S)-4-[[2-(azidomethyl)phenyl]methyl]-N'-(1,3-benzodioxol-5-ylmethyl)-2-[4-(3-hydroxypropoxy)phenyl]-5-(3-methoxyphenyl)-5H-1,3-oxazole-4-carbohydrazide has a molecular weight of 664.72 g/mol, XLogP of 5.32, 15 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,5S)-4-[[2-(azidomethyl)phenyl]methyl]-N'-(1,3-benzodioxol-5-ylmethyl)-2-[4-(3-hydroxypropoxy)phenyl]-5-(3-methoxyphenyl)-5H-1,3-oxazole-4-carbohydrazide is sourced from PubChem (CID 23778050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).