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

C29H30BrN3O4 — CID 23947192

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

(4S,5S)-4-benzyl-5-(4-bromophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-N'-prop-2-enyl-5H-1,3-oxazole-4-carbohydrazide (PubChem CID 23947192) has the molecular formula C29H30BrN3O4 and a molecular weight of 564.48 g/mol. Its IUPAC name is (4S,5S)-4-benzyl-5-(4-bromophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-N'-prop-2-enyl-5H-1,3-oxazole-4-carbohydrazide.

Molecular Properties

• Compound Name: (4S,5S)-4-benzyl-5-(4-bromophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-N'-prop-2-enyl-5H-1,3-oxazole-4-carbohydrazide
• PubChem CID: 23947192
• Molecular Formula: C29H30BrN3O4
• Molecular Weight: 564.48 g/mol
• Exact Mass: 563.14
• IUPAC Name: (4S,5S)-4-benzyl-5-(4-bromophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-N'-prop-2-enyl-5H-1,3-oxazole-4-carbohydrazide
• SMILES: C=CCNNC(=O)[C@@]1(Cc2ccccc2)N=C(c2ccc(OCCCO)cc2)O[C@H]1c1ccc(Br)cc1
• InChI: InChI=1S/C29H30BrN3O4/c1-2-17-31-33-28(35)29(20-21-7-4-3-5-8-21)26(22-9-13-24(30)14-10-22)37-27(32-29)23-11-15-25(16-12-23)36-19-6-18-34/h2-5,7-16,26,31,34H,1,6,17-20H2,(H,33,35)/t26-,29-/m0/s1
• InChIKey: ZPZQYFUEHAHSMH-WNJJXGMVSA-N
• XLogP: 4.52
• 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	564.48
LogP ≤ 5	4.52
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (4S,5S)-4-benzyl-5-(4-bromophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-N'-prop-2-enyl-5H-1,3-oxazole-4-carbohydrazide (CID 23947192) is (4S,5S)-4-benzyl-5-(4-bromophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-N'-prop-2-enyl-5H-1,3-oxazole-4-carbohydrazide.

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

The canonical SMILES for (4S,5S)-4-benzyl-5-(4-bromophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-N'-prop-2-enyl-5H-1,3-oxazole-4-carbohydrazide is C=CCNNC(=O)[C@@]1(Cc2ccccc2)N=C(c2ccc(OCCCO)cc2)O[C@H]1c1ccc(Br)cc1.

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

The InChIKey is ZPZQYFUEHAHSMH-WNJJXGMVSA-N. The full InChI is InChI=1S/C29H30BrN3O4/c1-2-17-31-33-28(35)29(20-21-7-4-3-5-8-21)26(22-9-13-24(30)14-10-22)37-27(32-29)23-11-15-25(16-12-23)36-19-6-18-34/h2-5,7-16,26,31,34H,1,6,17-20H2,(H,33,35)/t26-,29-/m0/s1.

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

(4S,5S)-4-benzyl-5-(4-bromophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-N'-prop-2-enyl-5H-1,3-oxazole-4-carbohydrazide has a molecular weight of 564.48 g/mol, XLogP of 4.52, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,5S)-4-benzyl-5-(4-bromophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-N'-prop-2-enyl-5H-1,3-oxazole-4-carbohydrazide is sourced from PubChem (CID 23947192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).