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

C36H37F2N3O7S — CID 23863487

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

(4S,5S)-4-[2-(benzenesulfonyl)ethyl]-N'-[2-(3,5-difluorophenyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(3-methoxyphenyl)-5H-1,3-oxazole-4-carbohydrazide (PubChem CID 23863487) has the molecular formula C36H37F2N3O7S and a molecular weight of 693.77 g/mol. Its IUPAC name is (4S,5S)-4-[2-(benzenesulfonyl)ethyl]-N'-[2-(3,5-difluorophenyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(3-methoxyphenyl)-5H-1,3-oxazole-4-carbohydrazide.

Molecular Properties

• Compound Name: (4S,5S)-4-[2-(benzenesulfonyl)ethyl]-N'-[2-(3,5-difluorophenyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(3-methoxyphenyl)-5H-1,3-oxazole-4-carbohydrazide
• PubChem CID: 23863487
• Molecular Formula: C36H37F2N3O7S
• Molecular Weight: 693.77 g/mol
• Exact Mass: 693.23
• IUPAC Name: (4S,5S)-4-[2-(benzenesulfonyl)ethyl]-N'-[2-(3,5-difluorophenyl)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(CCS(=O)(=O)c2ccccc2)C(=O)NNCCc2cc(F)cc(F)c2)c1
• InChI: InChI=1S/C36H37F2N3O7S/c1-46-31-8-5-7-27(23-31)33-36(16-20-49(44,45)32-9-3-2-4-10-32,35(43)41-39-17-15-25-21-28(37)24-29(38)22-25)40-34(48-33)26-11-13-30(14-12-26)47-19-6-18-42/h2-5,7-14,21-24,33,39,42H,6,15-20H2,1H3,(H,41,43)/t33-,36-/m0/s1
• InChIKey: DECGQDJOWKQOQT-JUKUECOXSA-N
• XLogP: 4.72
• TPSA: 135.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	693.77
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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

The IUPAC name of (4S,5S)-4-[2-(benzenesulfonyl)ethyl]-N'-[2-(3,5-difluorophenyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(3-methoxyphenyl)-5H-1,3-oxazole-4-carbohydrazide (CID 23863487) is (4S,5S)-4-[2-(benzenesulfonyl)ethyl]-N'-[2-(3,5-difluorophenyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(3-methoxyphenyl)-5H-1,3-oxazole-4-carbohydrazide.

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

The canonical SMILES for (4S,5S)-4-[2-(benzenesulfonyl)ethyl]-N'-[2-(3,5-difluorophenyl)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(CCS(=O)(=O)c2ccccc2)C(=O)NNCCc2cc(F)cc(F)c2)c1.

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

The InChIKey is DECGQDJOWKQOQT-JUKUECOXSA-N. The full InChI is InChI=1S/C36H37F2N3O7S/c1-46-31-8-5-7-27(23-31)33-36(16-20-49(44,45)32-9-3-2-4-10-32,35(43)41-39-17-15-25-21-28(37)24-29(38)22-25)40-34(48-33)26-11-13-30(14-12-26)47-19-6-18-42/h2-5,7-14,21-24,33,39,42H,6,15-20H2,1H3,(H,41,43)/t33-,36-/m0/s1.

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

(4S,5S)-4-[2-(benzenesulfonyl)ethyl]-N'-[2-(3,5-difluorophenyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(3-methoxyphenyl)-5H-1,3-oxazole-4-carbohydrazide has a molecular weight of 693.77 g/mol, XLogP of 4.72, 16 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,5S)-4-[2-(benzenesulfonyl)ethyl]-N'-[2-(3,5-difluorophenyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(3-methoxyphenyl)-5H-1,3-oxazole-4-carbohydrazide is sourced from PubChem (CID 23863487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).