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

C31H37BrN4O4 — CID 23806284

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

(4S,5S)-4-[(4-bromophenyl)methyl]-N'-[3-(dimethylamino)propyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-phenyl-5H-1,3-oxazole-4-carbohydrazide (PubChem CID 23806284) has the molecular formula C31H37BrN4O4 and a molecular weight of 609.57 g/mol. Its IUPAC name is (4S,5S)-4-[(4-bromophenyl)methyl]-N'-[3-(dimethylamino)propyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-phenyl-5H-1,3-oxazole-4-carbohydrazide.

Molecular Properties

• Compound Name: (4S,5S)-4-[(4-bromophenyl)methyl]-N'-[3-(dimethylamino)propyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-phenyl-5H-1,3-oxazole-4-carbohydrazide
• PubChem CID: 23806284
• Molecular Formula: C31H37BrN4O4
• Molecular Weight: 609.57 g/mol
• Exact Mass: 608.20
• IUPAC Name: (4S,5S)-4-[(4-bromophenyl)methyl]-N'-[3-(dimethylamino)propyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-phenyl-5H-1,3-oxazole-4-carbohydrazide
• SMILES: CN(C)CCCNNC(=O)[C@@]1(Cc2ccc(Br)cc2)N=C(c2ccc(OCCCO)cc2)O[C@H]1c1ccccc1
• InChI: InChI=1S/C31H37BrN4O4/c1-36(2)19-6-18-33-35-30(38)31(22-23-10-14-26(32)15-11-23)28(24-8-4-3-5-9-24)40-29(34-31)25-12-16-27(17-13-25)39-21-7-20-37/h3-5,8-17,28,33,37H,6-7,18-22H2,1-2H3,(H,35,38)/t28-,31-/m0/s1
• InChIKey: PVDNUTAONGELIF-IZEXYCQBSA-N
• XLogP: 4.28
• TPSA: 95.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	609.57
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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'-[3-(dimethylamino)propyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-phenyl-5H-1,3-oxazole-4-carbohydrazide?

The IUPAC name of (4S,5S)-4-[(4-bromophenyl)methyl]-N'-[3-(dimethylamino)propyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-phenyl-5H-1,3-oxazole-4-carbohydrazide (CID 23806284) is (4S,5S)-4-[(4-bromophenyl)methyl]-N'-[3-(dimethylamino)propyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-phenyl-5H-1,3-oxazole-4-carbohydrazide.

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

The canonical SMILES for (4S,5S)-4-[(4-bromophenyl)methyl]-N'-[3-(dimethylamino)propyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-phenyl-5H-1,3-oxazole-4-carbohydrazide is CN(C)CCCNNC(=O)[C@@]1(Cc2ccc(Br)cc2)N=C(c2ccc(OCCCO)cc2)O[C@H]1c1ccccc1.

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

The InChIKey is PVDNUTAONGELIF-IZEXYCQBSA-N. The full InChI is InChI=1S/C31H37BrN4O4/c1-36(2)19-6-18-33-35-30(38)31(22-23-10-14-26(32)15-11-23)28(24-8-4-3-5-9-24)40-29(34-31)25-12-16-27(17-13-25)39-21-7-20-37/h3-5,8-17,28,33,37H,6-7,18-22H2,1-2H3,(H,35,38)/t28-,31-/m0/s1.

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

(4S,5S)-4-[(4-bromophenyl)methyl]-N'-[3-(dimethylamino)propyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-phenyl-5H-1,3-oxazole-4-carbohydrazide has a molecular weight of 609.57 g/mol, XLogP of 4.28, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,5S)-4-[(4-bromophenyl)methyl]-N'-[3-(dimethylamino)propyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-phenyl-5H-1,3-oxazole-4-carbohydrazide is sourced from PubChem (CID 23806284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).