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

C33H32BrN3O4 — CID 23863335

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

(4S,5S)-N'-benzyl-4-[(2-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-phenyl-5H-1,3-oxazole-4-carbohydrazide (PubChem CID 23863335) has the molecular formula C33H32BrN3O4 and a molecular weight of 614.54 g/mol. Its IUPAC name is (4S,5S)-N'-benzyl-4-[(2-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-phenyl-5H-1,3-oxazole-4-carbohydrazide.

Molecular Properties

• Compound Name: (4S,5S)-N'-benzyl-4-[(2-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-phenyl-5H-1,3-oxazole-4-carbohydrazide
• PubChem CID: 23863335
• Molecular Formula: C33H32BrN3O4
• Molecular Weight: 614.54 g/mol
• Exact Mass: 613.16
• IUPAC Name: (4S,5S)-N'-benzyl-4-[(2-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-phenyl-5H-1,3-oxazole-4-carbohydrazide
• SMILES: O=C(NNCc1ccccc1)[C@@]1(Cc2ccccc2Br)N=C(c2ccc(OCCCO)cc2)O[C@H]1c1ccccc1
• InChI: InChI=1S/C33H32BrN3O4/c34-29-15-8-7-14-27(29)22-33(32(39)37-35-23-24-10-3-1-4-11-24)30(25-12-5-2-6-13-25)41-31(36-33)26-16-18-28(19-17-26)40-21-9-20-38/h1-8,10-19,30,35,38H,9,20-23H2,(H,37,39)/t30-,33-/m0/s1
• InChIKey: XFWCYHSVJHMHPC-DITALETJSA-N
• XLogP: 5.53
• TPSA: 92.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.54
LogP ≤ 5	5.53
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)-N'-benzyl-4-[(2-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-phenyl-5H-1,3-oxazole-4-carbohydrazide?

The IUPAC name of (4S,5S)-N'-benzyl-4-[(2-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-phenyl-5H-1,3-oxazole-4-carbohydrazide (CID 23863335) is (4S,5S)-N'-benzyl-4-[(2-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-phenyl-5H-1,3-oxazole-4-carbohydrazide.

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

The canonical SMILES for (4S,5S)-N'-benzyl-4-[(2-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-phenyl-5H-1,3-oxazole-4-carbohydrazide is O=C(NNCc1ccccc1)[C@@]1(Cc2ccccc2Br)N=C(c2ccc(OCCCO)cc2)O[C@H]1c1ccccc1.

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

The InChIKey is XFWCYHSVJHMHPC-DITALETJSA-N. The full InChI is InChI=1S/C33H32BrN3O4/c34-29-15-8-7-14-27(29)22-33(32(39)37-35-23-24-10-3-1-4-11-24)30(25-12-5-2-6-13-25)41-31(36-33)26-16-18-28(19-17-26)40-21-9-20-38/h1-8,10-19,30,35,38H,9,20-23H2,(H,37,39)/t30-,33-/m0/s1.

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

(4S,5S)-N'-benzyl-4-[(2-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-phenyl-5H-1,3-oxazole-4-carbohydrazide has a molecular weight of 614.54 g/mol, XLogP of 5.53, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,5S)-N'-benzyl-4-[(2-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-phenyl-5H-1,3-oxazole-4-carbohydrazide is sourced from PubChem (CID 23863335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).