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

C32H30BrN3O4 — CID 23920079

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

(4S,5S)-4-[(2-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(4-phenylphenyl)-5H-1,3-oxazole-4-carbohydrazide (PubChem CID 23920079) has the molecular formula C32H30BrN3O4 and a molecular weight of 600.51 g/mol. Its IUPAC name is (4S,5S)-4-[(2-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(4-phenylphenyl)-5H-1,3-oxazole-4-carbohydrazide.

Molecular Properties

• Compound Name: (4S,5S)-4-[(2-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(4-phenylphenyl)-5H-1,3-oxazole-4-carbohydrazide
• PubChem CID: 23920079
• Molecular Formula: C32H30BrN3O4
• Molecular Weight: 600.51 g/mol
• Exact Mass: 599.14
• IUPAC Name: (4S,5S)-4-[(2-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(4-phenylphenyl)-5H-1,3-oxazole-4-carbohydrazide
• SMILES: NNC(=O)[C@@]1(Cc2ccccc2Br)N=C(c2ccc(OCCCO)cc2)O[C@H]1c1ccc(-c2ccccc2)cc1
• InChI: InChI=1S/C32H30BrN3O4/c33-28-10-5-4-9-26(28)21-32(31(38)36-34)29(24-13-11-23(12-14-24)22-7-2-1-3-8-22)40-30(35-32)25-15-17-27(18-16-25)39-20-6-19-37/h1-5,7-18,29,37H,6,19-21,34H2,(H,36,38)/t29-,32-/m0/s1
• InChIKey: NINDXPFKCKYTIP-NYDCQLBNSA-N
• XLogP: 5.37
• TPSA: 106.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.51
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (4S,5S)-4-[(2-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(4-phenylphenyl)-5H-1,3-oxazole-4-carbohydrazide (CID 23920079) is (4S,5S)-4-[(2-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(4-phenylphenyl)-5H-1,3-oxazole-4-carbohydrazide.

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

The canonical SMILES for (4S,5S)-4-[(2-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(4-phenylphenyl)-5H-1,3-oxazole-4-carbohydrazide is NNC(=O)[C@@]1(Cc2ccccc2Br)N=C(c2ccc(OCCCO)cc2)O[C@H]1c1ccc(-c2ccccc2)cc1.

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

The InChIKey is NINDXPFKCKYTIP-NYDCQLBNSA-N. The full InChI is InChI=1S/C32H30BrN3O4/c33-28-10-5-4-9-26(28)21-32(31(38)36-34)29(24-13-11-23(12-14-24)22-7-2-1-3-8-22)40-30(35-32)25-15-17-27(18-16-25)39-20-6-19-37/h1-5,7-18,29,37H,6,19-21,34H2,(H,36,38)/t29-,32-/m0/s1.

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

(4S,5S)-4-[(2-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(4-phenylphenyl)-5H-1,3-oxazole-4-carbohydrazide has a molecular weight of 600.51 g/mol, XLogP of 5.37, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,5S)-4-[(2-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(4-phenylphenyl)-5H-1,3-oxazole-4-carbohydrazide is sourced from PubChem (CID 23920079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).