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

C36H38FN3O5S — CID 23947220

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

(4S,5S)-4-benzyl-N'-[2-[(4-fluorophenyl)methylsulfanyl]ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(3-methoxyphenyl)-5H-1,3-oxazole-4-carbohydrazide (PubChem CID 23947220) has the molecular formula C36H38FN3O5S and a molecular weight of 643.78 g/mol. Its IUPAC name is (4S,5S)-4-benzyl-N'-[2-[(4-fluorophenyl)methylsulfanyl]ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(3-methoxyphenyl)-5H-1,3-oxazole-4-carbohydrazide.

Molecular Properties

• Compound Name: (4S,5S)-4-benzyl-N'-[2-[(4-fluorophenyl)methylsulfanyl]ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(3-methoxyphenyl)-5H-1,3-oxazole-4-carbohydrazide
• PubChem CID: 23947220
• Molecular Formula: C36H38FN3O5S
• Molecular Weight: 643.78 g/mol
• Exact Mass: 643.25
• IUPAC Name: (4S,5S)-4-benzyl-N'-[2-[(4-fluorophenyl)methylsulfanyl]ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(3-methoxyphenyl)-5H-1,3-oxazole-4-carbohydrazide
• SMILES: COc1cccc([C@@H]2OC(c3ccc(OCCCO)cc3)=N[C@]2(Cc2ccccc2)C(=O)NNCCSCc2ccc(F)cc2)c1
• InChI: InChI=1S/C36H38FN3O5S/c1-43-32-10-5-9-29(23-32)33-36(24-26-7-3-2-4-8-26,35(42)40-38-19-22-46-25-27-11-15-30(37)16-12-27)39-34(45-33)28-13-17-31(18-14-28)44-21-6-20-41/h2-5,7-18,23,33,38,41H,6,19-22,24-25H2,1H3,(H,40,42)/t33-,36-/m0/s1
• InChIKey: FZFRQBYYFOIEAQ-JUKUECOXSA-N
• XLogP: 5.65
• TPSA: 101.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	643.78
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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'-[2-[(4-fluorophenyl)methylsulfanyl]ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(3-methoxyphenyl)-5H-1,3-oxazole-4-carbohydrazide?

The IUPAC name of (4S,5S)-4-benzyl-N'-[2-[(4-fluorophenyl)methylsulfanyl]ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(3-methoxyphenyl)-5H-1,3-oxazole-4-carbohydrazide (CID 23947220) is (4S,5S)-4-benzyl-N'-[2-[(4-fluorophenyl)methylsulfanyl]ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(3-methoxyphenyl)-5H-1,3-oxazole-4-carbohydrazide.

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

The canonical SMILES for (4S,5S)-4-benzyl-N'-[2-[(4-fluorophenyl)methylsulfanyl]ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(3-methoxyphenyl)-5H-1,3-oxazole-4-carbohydrazide is COc1cccc([C@@H]2OC(c3ccc(OCCCO)cc3)=N[C@]2(Cc2ccccc2)C(=O)NNCCSCc2ccc(F)cc2)c1.

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

The InChIKey is FZFRQBYYFOIEAQ-JUKUECOXSA-N. The full InChI is InChI=1S/C36H38FN3O5S/c1-43-32-10-5-9-29(23-32)33-36(24-26-7-3-2-4-8-26,35(42)40-38-19-22-46-25-27-11-15-30(37)16-12-27)39-34(45-33)28-13-17-31(18-14-28)44-21-6-20-41/h2-5,7-18,23,33,38,41H,6,19-22,24-25H2,1H3,(H,40,42)/t33-,36-/m0/s1.

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

(4S,5S)-4-benzyl-N'-[2-[(4-fluorophenyl)methylsulfanyl]ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(3-methoxyphenyl)-5H-1,3-oxazole-4-carbohydrazide has a molecular weight of 643.78 g/mol, XLogP of 5.65, 16 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,5S)-4-benzyl-N'-[2-[(4-fluorophenyl)methylsulfanyl]ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(3-methoxyphenyl)-5H-1,3-oxazole-4-carbohydrazide is sourced from PubChem (CID 23947220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).