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

C27H28BrN3O4 — CID 23835575

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

(4S)-N'-benzyl-4-[(4-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide (PubChem CID 23835575) has the molecular formula C27H28BrN3O4 and a molecular weight of 538.44 g/mol. Its IUPAC name is (4S)-N'-benzyl-4-[(4-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide.

Molecular Properties

• Compound Name: (4S)-N'-benzyl-4-[(4-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide
• PubChem CID: 23835575
• Molecular Formula: C27H28BrN3O4
• Molecular Weight: 538.44 g/mol
• Exact Mass: 537.13
• IUPAC Name: (4S)-N'-benzyl-4-[(4-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide
• SMILES: O=C(NNCc1ccccc1)[C@]1(Cc2ccc(Br)cc2)COC(c2ccc(OCCCO)cc2)=N1
• InChI: InChI=1S/C27H28BrN3O4/c28-23-11-7-20(8-12-23)17-27(26(33)31-29-18-21-5-2-1-3-6-21)19-35-25(30-27)22-9-13-24(14-10-22)34-16-4-15-32/h1-3,5-14,29,32H,4,15-19H2,(H,31,33)/t27-/m0/s1
• InChIKey: MIGGVQNNFBNVIP-MHZLTWQESA-N
• XLogP: 3.79
• TPSA: 92.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.44
LogP ≤ 5	3.79
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S)-N'-benzyl-4-[(4-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide?

The IUPAC name of (4S)-N'-benzyl-4-[(4-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide (CID 23835575) is (4S)-N'-benzyl-4-[(4-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide.

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

The canonical SMILES for (4S)-N'-benzyl-4-[(4-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide is O=C(NNCc1ccccc1)[C@]1(Cc2ccc(Br)cc2)COC(c2ccc(OCCCO)cc2)=N1.

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

The InChIKey is MIGGVQNNFBNVIP-MHZLTWQESA-N. The full InChI is InChI=1S/C27H28BrN3O4/c28-23-11-7-20(8-12-23)17-27(26(33)31-29-18-21-5-2-1-3-6-21)19-35-25(30-27)22-9-13-24(14-10-22)34-16-4-15-32/h1-3,5-14,29,32H,4,15-19H2,(H,31,33)/t27-/m0/s1.

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

(4S)-N'-benzyl-4-[(4-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide has a molecular weight of 538.44 g/mol, XLogP of 3.79, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-N'-benzyl-4-[(4-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide is sourced from PubChem (CID 23835575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).