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

C30H34FN3O6S — CID 23835590

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

(4S,5S)-4-[2-(benzenesulfonyl)ethyl]-N'-[2-(2-fluorophenyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-methyl-5H-1,3-oxazole-4-carbohydrazide (PubChem CID 23835590) has the molecular formula C30H34FN3O6S and a molecular weight of 583.68 g/mol. Its IUPAC name is (4S,5S)-4-[2-(benzenesulfonyl)ethyl]-N'-[2-(2-fluorophenyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-methyl-5H-1,3-oxazole-4-carbohydrazide.

Molecular Properties

• Compound Name: (4S,5S)-4-[2-(benzenesulfonyl)ethyl]-N'-[2-(2-fluorophenyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-methyl-5H-1,3-oxazole-4-carbohydrazide
• PubChem CID: 23835590
• Molecular Formula: C30H34FN3O6S
• Molecular Weight: 583.68 g/mol
• Exact Mass: 583.22
• IUPAC Name: (4S,5S)-4-[2-(benzenesulfonyl)ethyl]-N'-[2-(2-fluorophenyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-methyl-5H-1,3-oxazole-4-carbohydrazide
• SMILES: C[C@@H]1OC(c2ccc(OCCCO)cc2)=N[C@]1(CCS(=O)(=O)c1ccccc1)C(=O)NNCCc1ccccc1F
• InChI: InChI=1S/C30H34FN3O6S/c1-22-30(17-21-41(37,38)26-9-3-2-4-10-26,29(36)34-32-18-16-23-8-5-6-11-27(23)31)33-28(40-22)24-12-14-25(15-13-24)39-20-7-19-35/h2-6,8-15,22,32,35H,7,16-21H2,1H3,(H,34,36)/t22-,30-/m0/s1
• InChIKey: QJEWSFTUTOHEGG-CHJDUVSTSA-N
• XLogP: 3.22
• TPSA: 126.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	583.68
LogP ≤ 5	3.22
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-[2-(benzenesulfonyl)ethyl]-N'-[2-(2-fluorophenyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-methyl-5H-1,3-oxazole-4-carbohydrazide?

The IUPAC name of (4S,5S)-4-[2-(benzenesulfonyl)ethyl]-N'-[2-(2-fluorophenyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-methyl-5H-1,3-oxazole-4-carbohydrazide (CID 23835590) is (4S,5S)-4-[2-(benzenesulfonyl)ethyl]-N'-[2-(2-fluorophenyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-methyl-5H-1,3-oxazole-4-carbohydrazide.

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

The canonical SMILES for (4S,5S)-4-[2-(benzenesulfonyl)ethyl]-N'-[2-(2-fluorophenyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-methyl-5H-1,3-oxazole-4-carbohydrazide is C[C@@H]1OC(c2ccc(OCCCO)cc2)=N[C@]1(CCS(=O)(=O)c1ccccc1)C(=O)NNCCc1ccccc1F.

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

The InChIKey is QJEWSFTUTOHEGG-CHJDUVSTSA-N. The full InChI is InChI=1S/C30H34FN3O6S/c1-22-30(17-21-41(37,38)26-9-3-2-4-10-26,29(36)34-32-18-16-23-8-5-6-11-27(23)31)33-28(40-22)24-12-14-25(15-13-24)39-20-7-19-35/h2-6,8-15,22,32,35H,7,16-21H2,1H3,(H,34,36)/t22-,30-/m0/s1.

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

(4S,5S)-4-[2-(benzenesulfonyl)ethyl]-N'-[2-(2-fluorophenyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-methyl-5H-1,3-oxazole-4-carbohydrazide has a molecular weight of 583.68 g/mol, XLogP of 3.22, 14 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,5S)-4-[2-(benzenesulfonyl)ethyl]-N'-[2-(2-fluorophenyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-methyl-5H-1,3-oxazole-4-carbohydrazide is sourced from PubChem (CID 23835590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).