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

C39H36ClN3O4 — CID 23835890

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

(4S,5S)-4-benzyl-N'-[(3-chlorophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(4-phenylphenyl)-5H-1,3-oxazole-4-carbohydrazide (PubChem CID 23835890) has the molecular formula C39H36ClN3O4 and a molecular weight of 646.19 g/mol. Its IUPAC name is (4S,5S)-4-benzyl-N'-[(3-chlorophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(4-phenylphenyl)-5H-1,3-oxazole-4-carbohydrazide.

Molecular Properties

• Compound Name: (4S,5S)-4-benzyl-N'-[(3-chlorophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(4-phenylphenyl)-5H-1,3-oxazole-4-carbohydrazide
• PubChem CID: 23835890
• Molecular Formula: C39H36ClN3O4
• Molecular Weight: 646.19 g/mol
• Exact Mass: 645.24
• IUPAC Name: (4S,5S)-4-benzyl-N'-[(3-chlorophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(4-phenylphenyl)-5H-1,3-oxazole-4-carbohydrazide
• SMILES: O=C(NNCc1cccc(Cl)c1)[C@@]1(Cc2ccccc2)N=C(c2ccc(OCCCO)cc2)O[C@H]1c1ccc(-c2ccccc2)cc1
• InChI: InChI=1S/C39H36ClN3O4/c40-34-14-7-11-29(25-34)27-41-43-38(45)39(26-28-9-3-1-4-10-28)36(32-17-15-31(16-18-32)30-12-5-2-6-13-30)47-37(42-39)33-19-21-35(22-20-33)46-24-8-23-44/h1-7,9-22,25,36,41,44H,8,23-24,26-27H2,(H,43,45)/t36-,39-/m0/s1
• InChIKey: XMIAUFWESRMALB-VQIIKMDRSA-N
• XLogP: 7.09
• TPSA: 92.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.19
LogP ≤ 5	7.09
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-N'-[(3-chlorophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(4-phenylphenyl)-5H-1,3-oxazole-4-carbohydrazide?

The IUPAC name of (4S,5S)-4-benzyl-N'-[(3-chlorophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(4-phenylphenyl)-5H-1,3-oxazole-4-carbohydrazide (CID 23835890) is (4S,5S)-4-benzyl-N'-[(3-chlorophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(4-phenylphenyl)-5H-1,3-oxazole-4-carbohydrazide.

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

The canonical SMILES for (4S,5S)-4-benzyl-N'-[(3-chlorophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(4-phenylphenyl)-5H-1,3-oxazole-4-carbohydrazide is O=C(NNCc1cccc(Cl)c1)[C@@]1(Cc2ccccc2)N=C(c2ccc(OCCCO)cc2)O[C@H]1c1ccc(-c2ccccc2)cc1.

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

The InChIKey is XMIAUFWESRMALB-VQIIKMDRSA-N. The full InChI is InChI=1S/C39H36ClN3O4/c40-34-14-7-11-29(25-34)27-41-43-38(45)39(26-28-9-3-1-4-10-28)36(32-17-15-31(16-18-32)30-12-5-2-6-13-30)47-37(42-39)33-19-21-35(22-20-33)46-24-8-23-44/h1-7,9-22,25,36,41,44H,8,23-24,26-27H2,(H,43,45)/t36-,39-/m0/s1.

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

(4S,5S)-4-benzyl-N'-[(3-chlorophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(4-phenylphenyl)-5H-1,3-oxazole-4-carbohydrazide has a molecular weight of 646.19 g/mol, XLogP of 7.09, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,5S)-4-benzyl-N'-[(3-chlorophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(4-phenylphenyl)-5H-1,3-oxazole-4-carbohydrazide is sourced from PubChem (CID 23835890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).