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

C28H29BrClN3O4 — CID 23777204

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

(4S,5S)-4-[(4-bromophenyl)methyl]-N'-[(4-chlorophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-methyl-5H-1,3-oxazole-4-carbohydrazide (PubChem CID 23777204) has the molecular formula C28H29BrClN3O4 and a molecular weight of 586.91 g/mol. Its IUPAC name is (4S,5S)-4-[(4-bromophenyl)methyl]-N'-[(4-chlorophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-methyl-5H-1,3-oxazole-4-carbohydrazide.

Molecular Properties

• Compound Name: (4S,5S)-4-[(4-bromophenyl)methyl]-N'-[(4-chlorophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-methyl-5H-1,3-oxazole-4-carbohydrazide
• PubChem CID: 23777204
• Molecular Formula: C28H29BrClN3O4
• Molecular Weight: 586.91 g/mol
• Exact Mass: 585.10
• IUPAC Name: (4S,5S)-4-[(4-bromophenyl)methyl]-N'-[(4-chlorophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-methyl-5H-1,3-oxazole-4-carbohydrazide
• SMILES: C[C@@H]1OC(c2ccc(OCCCO)cc2)=N[C@]1(Cc1ccc(Br)cc1)C(=O)NNCc1ccc(Cl)cc1
• InChI: InChI=1S/C28H29BrClN3O4/c1-19-28(17-20-3-9-23(29)10-4-20,27(35)33-31-18-21-5-11-24(30)12-6-21)32-26(37-19)22-7-13-25(14-8-22)36-16-2-15-34/h3-14,19,31,34H,2,15-18H2,1H3,(H,33,35)/t19-,28-/m0/s1
• InChIKey: HANARHSNUWTFFZ-VKGTZQKMSA-N
• XLogP: 4.83
• TPSA: 92.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	586.91
LogP ≤ 5	4.83
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,5S)-4-[(4-bromophenyl)methyl]-N'-[(4-chlorophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-methyl-5H-1,3-oxazole-4-carbohydrazide?

The IUPAC name of (4S,5S)-4-[(4-bromophenyl)methyl]-N'-[(4-chlorophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-methyl-5H-1,3-oxazole-4-carbohydrazide (CID 23777204) is (4S,5S)-4-[(4-bromophenyl)methyl]-N'-[(4-chlorophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-methyl-5H-1,3-oxazole-4-carbohydrazide.

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

The canonical SMILES for (4S,5S)-4-[(4-bromophenyl)methyl]-N'-[(4-chlorophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-methyl-5H-1,3-oxazole-4-carbohydrazide is C[C@@H]1OC(c2ccc(OCCCO)cc2)=N[C@]1(Cc1ccc(Br)cc1)C(=O)NNCc1ccc(Cl)cc1.

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

The InChIKey is HANARHSNUWTFFZ-VKGTZQKMSA-N. The full InChI is InChI=1S/C28H29BrClN3O4/c1-19-28(17-20-3-9-23(29)10-4-20,27(35)33-31-18-21-5-11-24(30)12-6-21)32-26(37-19)22-7-13-25(14-8-22)36-16-2-15-34/h3-14,19,31,34H,2,15-18H2,1H3,(H,33,35)/t19-,28-/m0/s1.

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

(4S,5S)-4-[(4-bromophenyl)methyl]-N'-[(4-chlorophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-methyl-5H-1,3-oxazole-4-carbohydrazide has a molecular weight of 586.91 g/mol, XLogP of 4.83, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,5S)-4-[(4-bromophenyl)methyl]-N'-[(4-chlorophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-methyl-5H-1,3-oxazole-4-carbohydrazide is sourced from PubChem (CID 23777204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).