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

C28H29FN2O6S — CID 23863505

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

(4R)-4-[2-(benzenesulfonyl)ethyl]-N-[(3-fluorophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide (PubChem CID 23863505) has the molecular formula C28H29FN2O6S and a molecular weight of 540.61 g/mol. Its IUPAC name is (4R)-4-[2-(benzenesulfonyl)ethyl]-N-[(3-fluorophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide.

Molecular Properties

• Compound Name: (4R)-4-[2-(benzenesulfonyl)ethyl]-N-[(3-fluorophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide
• PubChem CID: 23863505
• Molecular Formula: C28H29FN2O6S
• Molecular Weight: 540.61 g/mol
• Exact Mass: 540.17
• IUPAC Name: (4R)-4-[2-(benzenesulfonyl)ethyl]-N-[(3-fluorophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide
• SMILES: O=C(NCc1cccc(F)c1)[C@@]1(CCS(=O)(=O)c2ccccc2)COC(c2ccc(OCCCO)cc2)=N1
• InChI: InChI=1S/C28H29FN2O6S/c29-23-7-4-6-21(18-23)19-30-27(33)28(14-17-38(34,35)25-8-2-1-3-9-25)20-37-26(31-28)22-10-12-24(13-11-22)36-16-5-15-32/h1-4,6-13,18,32H,5,14-17,19-20H2,(H,30,33)/t28-/m1/s1
• InChIKey: LAGINSDUMYHLQQ-MUUNZHRXSA-N
• XLogP: 3.28
• TPSA: 114.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.61
LogP ≤ 5	3.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[2-(benzenesulfonyl)ethyl]-N-[(3-fluorophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide?

The IUPAC name of (4R)-4-[2-(benzenesulfonyl)ethyl]-N-[(3-fluorophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide (CID 23863505) is (4R)-4-[2-(benzenesulfonyl)ethyl]-N-[(3-fluorophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide.

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

The canonical SMILES for (4R)-4-[2-(benzenesulfonyl)ethyl]-N-[(3-fluorophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide is O=C(NCc1cccc(F)c1)[C@@]1(CCS(=O)(=O)c2ccccc2)COC(c2ccc(OCCCO)cc2)=N1.

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

The InChIKey is LAGINSDUMYHLQQ-MUUNZHRXSA-N. The full InChI is InChI=1S/C28H29FN2O6S/c29-23-7-4-6-21(18-23)19-30-27(33)28(14-17-38(34,35)25-8-2-1-3-9-25)20-37-26(31-28)22-10-12-24(13-11-22)36-16-5-15-32/h1-4,6-13,18,32H,5,14-17,19-20H2,(H,30,33)/t28-/m1/s1.

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

(4R)-4-[2-(benzenesulfonyl)ethyl]-N-[(3-fluorophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide has a molecular weight of 540.61 g/mol, XLogP of 3.28, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-4-[2-(benzenesulfonyl)ethyl]-N-[(3-fluorophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 23863505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).