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

C34H34N6O4 — CID 23975132

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

(4S)-4-[(2-azidophenyl)methyl]-N'-(2,2-diphenylethyl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide (PubChem CID 23975132) has the molecular formula C34H34N6O4 and a molecular weight of 590.68 g/mol. Its IUPAC name is (4S)-4-[(2-azidophenyl)methyl]-N'-(2,2-diphenylethyl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide.

Molecular Properties

• Compound Name: (4S)-4-[(2-azidophenyl)methyl]-N'-(2,2-diphenylethyl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide
• PubChem CID: 23975132
• Molecular Formula: C34H34N6O4
• Molecular Weight: 590.68 g/mol
• Exact Mass: 590.26
• IUPAC Name: (4S)-4-[(2-azidophenyl)methyl]-N'-(2,2-diphenylethyl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide
• SMILES: [N-]=[N+]=Nc1ccccc1C[C@@]1(C(=O)NNCC(c2ccccc2)c2ccccc2)COC(c2ccc(OCCCO)cc2)=N1
• InChI: InChI=1S/C34H34N6O4/c35-40-38-31-15-8-7-14-28(31)22-34(24-44-32(37-34)27-16-18-29(19-17-27)43-21-9-20-41)33(42)39-36-23-30(25-10-3-1-4-11-25)26-12-5-2-6-13-26/h1-8,10-19,30,36,41H,9,20-24H2,(H,39,42)/t34-/m0/s1
• InChIKey: RJOSVIFTICMEFE-UMSFTDKQSA-N
• XLogP: 5.60
• TPSA: 140.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.68
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	3
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)-4-[(2-azidophenyl)methyl]-N'-(2,2-diphenylethyl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide?

The IUPAC name of (4S)-4-[(2-azidophenyl)methyl]-N'-(2,2-diphenylethyl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide (CID 23975132) is (4S)-4-[(2-azidophenyl)methyl]-N'-(2,2-diphenylethyl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide.

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

The canonical SMILES for (4S)-4-[(2-azidophenyl)methyl]-N'-(2,2-diphenylethyl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide is [N-]=[N+]=Nc1ccccc1C[C@@]1(C(=O)NNCC(c2ccccc2)c2ccccc2)COC(c2ccc(OCCCO)cc2)=N1.

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

The InChIKey is RJOSVIFTICMEFE-UMSFTDKQSA-N. The full InChI is InChI=1S/C34H34N6O4/c35-40-38-31-15-8-7-14-28(31)22-34(24-44-32(37-34)27-16-18-29(19-17-27)43-21-9-20-41)33(42)39-36-23-30(25-10-3-1-4-11-25)26-12-5-2-6-13-26/h1-8,10-19,30,36,41H,9,20-24H2,(H,39,42)/t34-/m0/s1.

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

(4S)-4-[(2-azidophenyl)methyl]-N'-(2,2-diphenylethyl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide has a molecular weight of 590.68 g/mol, XLogP of 5.60, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-[(2-azidophenyl)methyl]-N'-(2,2-diphenylethyl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide is sourced from PubChem (CID 23975132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).