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

C34H32N6O6 — CID 23864051

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

(4S,5S)-5-(2-azidophenyl)-N'-(1,3-benzodioxol-5-ylmethyl)-4-benzyl-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide (PubChem CID 23864051) has the molecular formula C34H32N6O6 and a molecular weight of 620.67 g/mol. Its IUPAC name is (4S,5S)-5-(2-azidophenyl)-N'-(1,3-benzodioxol-5-ylmethyl)-4-benzyl-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide.

Molecular Properties

• Compound Name: (4S,5S)-5-(2-azidophenyl)-N'-(1,3-benzodioxol-5-ylmethyl)-4-benzyl-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide
• PubChem CID: 23864051
• Molecular Formula: C34H32N6O6
• Molecular Weight: 620.67 g/mol
• Exact Mass: 620.24
• IUPAC Name: (4S,5S)-5-(2-azidophenyl)-N'-(1,3-benzodioxol-5-ylmethyl)-4-benzyl-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide
• SMILES: [N-]=[N+]=Nc1ccccc1[C@@H]1OC(c2ccc(OCCCO)cc2)=N[C@]1(Cc1ccccc1)C(=O)NNCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C34H32N6O6/c35-40-38-28-10-5-4-9-27(28)31-34(20-23-7-2-1-3-8-23,33(42)39-36-21-24-11-16-29-30(19-24)45-22-44-29)37-32(46-31)25-12-14-26(15-13-25)43-18-6-17-41/h1-5,7-16,19,31,36,41H,6,17-18,20-22H2,(H,39,42)/t31-,34-/m0/s1
• InChIKey: FDWOQUMGKGOXAE-VBTAUBHQSA-N
• XLogP: 5.44
• TPSA: 159.40 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.67
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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

The IUPAC name of (4S,5S)-5-(2-azidophenyl)-N'-(1,3-benzodioxol-5-ylmethyl)-4-benzyl-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide (CID 23864051) is (4S,5S)-5-(2-azidophenyl)-N'-(1,3-benzodioxol-5-ylmethyl)-4-benzyl-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide.

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

The canonical SMILES for (4S,5S)-5-(2-azidophenyl)-N'-(1,3-benzodioxol-5-ylmethyl)-4-benzyl-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide is [N-]=[N+]=Nc1ccccc1[C@@H]1OC(c2ccc(OCCCO)cc2)=N[C@]1(Cc1ccccc1)C(=O)NNCc1ccc2c(c1)OCO2.

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

The InChIKey is FDWOQUMGKGOXAE-VBTAUBHQSA-N. The full InChI is InChI=1S/C34H32N6O6/c35-40-38-28-10-5-4-9-27(28)31-34(20-23-7-2-1-3-8-23,33(42)39-36-21-24-11-16-29-30(19-24)45-22-44-29)37-32(46-31)25-12-14-26(15-13-25)43-18-6-17-41/h1-5,7-16,19,31,36,41H,6,17-18,20-22H2,(H,39,42)/t31-,34-/m0/s1.

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

(4S,5S)-5-(2-azidophenyl)-N'-(1,3-benzodioxol-5-ylmethyl)-4-benzyl-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide has a molecular weight of 620.67 g/mol, XLogP of 5.44, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,5S)-5-(2-azidophenyl)-N'-(1,3-benzodioxol-5-ylmethyl)-4-benzyl-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide is sourced from PubChem (CID 23864051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).