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

C28H31N3O6S — CID 23891649

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

(4S)-4-[2-(benzenesulfonyl)ethyl]-N'-benzyl-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide (PubChem CID 23891649) has the molecular formula C28H31N3O6S and a molecular weight of 537.64 g/mol. Its IUPAC name is (4S)-4-[2-(benzenesulfonyl)ethyl]-N'-benzyl-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide.

Molecular Properties

• Compound Name: (4S)-4-[2-(benzenesulfonyl)ethyl]-N'-benzyl-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide
• PubChem CID: 23891649
• Molecular Formula: C28H31N3O6S
• Molecular Weight: 537.64 g/mol
• Exact Mass: 537.19
• IUPAC Name: (4S)-4-[2-(benzenesulfonyl)ethyl]-N'-benzyl-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide
• SMILES: O=C(NNCc1ccccc1)[C@]1(CCS(=O)(=O)c2ccccc2)COC(c2ccc(OCCCO)cc2)=N1
• InChI: InChI=1S/C28H31N3O6S/c32-17-7-18-36-24-14-12-23(13-15-24)26-30-28(21-37-26,16-19-38(34,35)25-10-5-2-6-11-25)27(33)31-29-20-22-8-3-1-4-9-22/h1-6,8-15,29,32H,7,16-21H2,(H,31,33)/t28-/m0/s1
• InChIKey: AXYFODOMUWIZOL-NDEPHWFRSA-N
• XLogP: 2.65
• TPSA: 126.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.64
LogP ≤ 5	2.65
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)-4-[2-(benzenesulfonyl)ethyl]-N'-benzyl-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide?

The IUPAC name of (4S)-4-[2-(benzenesulfonyl)ethyl]-N'-benzyl-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide (CID 23891649) is (4S)-4-[2-(benzenesulfonyl)ethyl]-N'-benzyl-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide.

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

The canonical SMILES for (4S)-4-[2-(benzenesulfonyl)ethyl]-N'-benzyl-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide is O=C(NNCc1ccccc1)[C@]1(CCS(=O)(=O)c2ccccc2)COC(c2ccc(OCCCO)cc2)=N1.

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

The InChIKey is AXYFODOMUWIZOL-NDEPHWFRSA-N. The full InChI is InChI=1S/C28H31N3O6S/c32-17-7-18-36-24-14-12-23(13-15-24)26-30-28(21-37-26,16-19-38(34,35)25-10-5-2-6-11-25)27(33)31-29-20-22-8-3-1-4-9-22/h1-6,8-15,29,32H,7,16-21H2,(H,31,33)/t28-/m0/s1.

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

(4S)-4-[2-(benzenesulfonyl)ethyl]-N'-benzyl-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide has a molecular weight of 537.64 g/mol, XLogP of 2.65, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-[2-(benzenesulfonyl)ethyl]-N'-benzyl-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide is sourced from PubChem (CID 23891649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).