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

C29H32BrN3O4 — CID 23975152

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

(4S)-4-[(2-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-N'-[2-(4-methylphenyl)ethyl]-5H-1,3-oxazole-4-carbohydrazide (PubChem CID 23975152) has the molecular formula C29H32BrN3O4 and a molecular weight of 566.50 g/mol. Its IUPAC name is (4S)-4-[(2-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-N'-[2-(4-methylphenyl)ethyl]-5H-1,3-oxazole-4-carbohydrazide.

Molecular Properties

• Compound Name: (4S)-4-[(2-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-N'-[2-(4-methylphenyl)ethyl]-5H-1,3-oxazole-4-carbohydrazide
• PubChem CID: 23975152
• Molecular Formula: C29H32BrN3O4
• Molecular Weight: 566.50 g/mol
• Exact Mass: 565.16
• IUPAC Name: (4S)-4-[(2-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-N'-[2-(4-methylphenyl)ethyl]-5H-1,3-oxazole-4-carbohydrazide
• SMILES: Cc1ccc(CCNNC(=O)[C@]2(Cc3ccccc3Br)COC(c3ccc(OCCCO)cc3)=N2)cc1
• InChI: InChI=1S/C29H32BrN3O4/c1-21-7-9-22(10-8-21)15-16-31-33-28(35)29(19-24-5-2-3-6-26(24)30)20-37-27(32-29)23-11-13-25(14-12-23)36-18-4-17-34/h2-3,5-14,31,34H,4,15-20H2,1H3,(H,33,35)/t29-/m0/s1
• InChIKey: IFJOWARVXGYPJO-LJAQVGFWSA-N
• XLogP: 4.14
• TPSA: 92.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.50
LogP ≤ 5	4.14
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)-4-[(2-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-N'-[2-(4-methylphenyl)ethyl]-5H-1,3-oxazole-4-carbohydrazide?

The IUPAC name of (4S)-4-[(2-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-N'-[2-(4-methylphenyl)ethyl]-5H-1,3-oxazole-4-carbohydrazide (CID 23975152) is (4S)-4-[(2-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-N'-[2-(4-methylphenyl)ethyl]-5H-1,3-oxazole-4-carbohydrazide.

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

The canonical SMILES for (4S)-4-[(2-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-N'-[2-(4-methylphenyl)ethyl]-5H-1,3-oxazole-4-carbohydrazide is Cc1ccc(CCNNC(=O)[C@]2(Cc3ccccc3Br)COC(c3ccc(OCCCO)cc3)=N2)cc1.

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

The InChIKey is IFJOWARVXGYPJO-LJAQVGFWSA-N. The full InChI is InChI=1S/C29H32BrN3O4/c1-21-7-9-22(10-8-21)15-16-31-33-28(35)29(19-24-5-2-3-6-26(24)30)20-37-27(32-29)23-11-13-25(14-12-23)36-18-4-17-34/h2-3,5-14,31,34H,4,15-20H2,1H3,(H,33,35)/t29-/m0/s1.

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

(4S)-4-[(2-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-N'-[2-(4-methylphenyl)ethyl]-5H-1,3-oxazole-4-carbohydrazide has a molecular weight of 566.50 g/mol, XLogP of 4.14, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-[(2-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-N'-[2-(4-methylphenyl)ethyl]-5H-1,3-oxazole-4-carbohydrazide is sourced from PubChem (CID 23975152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).