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

C32H31N3O4 — CID 23806957

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

(4S,5S)-4-benzyl-2-[4-(3-hydroxypropoxy)phenyl]-N',5-diphenyl-5H-1,3-oxazole-4-carbohydrazide (PubChem CID 23806957) has the molecular formula C32H31N3O4 and a molecular weight of 521.62 g/mol. Its IUPAC name is (4S,5S)-4-benzyl-2-[4-(3-hydroxypropoxy)phenyl]-N',5-diphenyl-5H-1,3-oxazole-4-carbohydrazide.

Molecular Properties

• Compound Name: (4S,5S)-4-benzyl-2-[4-(3-hydroxypropoxy)phenyl]-N',5-diphenyl-5H-1,3-oxazole-4-carbohydrazide
• PubChem CID: 23806957
• Molecular Formula: C32H31N3O4
• Molecular Weight: 521.62 g/mol
• Exact Mass: 521.23
• IUPAC Name: (4S,5S)-4-benzyl-2-[4-(3-hydroxypropoxy)phenyl]-N',5-diphenyl-5H-1,3-oxazole-4-carbohydrazide
• SMILES: O=C(NNc1ccccc1)[C@@]1(Cc2ccccc2)N=C(c2ccc(OCCCO)cc2)O[C@H]1c1ccccc1
• InChI: InChI=1S/C32H31N3O4/c36-21-10-22-38-28-19-17-26(18-20-28)30-33-32(23-24-11-4-1-5-12-24,29(39-30)25-13-6-2-7-14-25)31(37)35-34-27-15-8-3-9-16-27/h1-9,11-20,29,34,36H,10,21-23H2,(H,35,37)/t29-,32-/m0/s1
• InChIKey: LUZJITNJXUWXPO-NYDCQLBNSA-N
• XLogP: 5.09
• TPSA: 92.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.62
LogP ≤ 5	5.09
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-benzyl-2-[4-(3-hydroxypropoxy)phenyl]-N',5-diphenyl-5H-1,3-oxazole-4-carbohydrazide?

The IUPAC name of (4S,5S)-4-benzyl-2-[4-(3-hydroxypropoxy)phenyl]-N',5-diphenyl-5H-1,3-oxazole-4-carbohydrazide (CID 23806957) is (4S,5S)-4-benzyl-2-[4-(3-hydroxypropoxy)phenyl]-N',5-diphenyl-5H-1,3-oxazole-4-carbohydrazide.

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

The canonical SMILES for (4S,5S)-4-benzyl-2-[4-(3-hydroxypropoxy)phenyl]-N',5-diphenyl-5H-1,3-oxazole-4-carbohydrazide is O=C(NNc1ccccc1)[C@@]1(Cc2ccccc2)N=C(c2ccc(OCCCO)cc2)O[C@H]1c1ccccc1.

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

The InChIKey is LUZJITNJXUWXPO-NYDCQLBNSA-N. The full InChI is InChI=1S/C32H31N3O4/c36-21-10-22-38-28-19-17-26(18-20-28)30-33-32(23-24-11-4-1-5-12-24,29(39-30)25-13-6-2-7-14-25)31(37)35-34-27-15-8-3-9-16-27/h1-9,11-20,29,34,36H,10,21-23H2,(H,35,37)/t29-,32-/m0/s1.

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

(4S,5S)-4-benzyl-2-[4-(3-hydroxypropoxy)phenyl]-N',5-diphenyl-5H-1,3-oxazole-4-carbohydrazide has a molecular weight of 521.62 g/mol, XLogP of 5.09, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,5S)-4-benzyl-2-[4-(3-hydroxypropoxy)phenyl]-N',5-diphenyl-5H-1,3-oxazole-4-carbohydrazide is sourced from PubChem (CID 23806957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).