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

C34H31F2N5O6S — CID 23919376

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

(4R,5R)-5-(2-azidophenyl)-4-[2-(benzenesulfonyl)ethyl]-N-[(2,5-difluorophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide (PubChem CID 23919376) has the molecular formula C34H31F2N5O6S and a molecular weight of 675.71 g/mol. Its IUPAC name is (4R,5R)-5-(2-azidophenyl)-4-[2-(benzenesulfonyl)ethyl]-N-[(2,5-difluorophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide.

Molecular Properties

• Compound Name: (4R,5R)-5-(2-azidophenyl)-4-[2-(benzenesulfonyl)ethyl]-N-[(2,5-difluorophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide
• PubChem CID: 23919376
• Molecular Formula: C34H31F2N5O6S
• Molecular Weight: 675.71 g/mol
• Exact Mass: 675.20
• IUPAC Name: (4R,5R)-5-(2-azidophenyl)-4-[2-(benzenesulfonyl)ethyl]-N-[(2,5-difluorophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide
• SMILES: [N-]=[N+]=Nc1ccccc1[C@H]1OC(c2ccc(OCCCO)cc2)=N[C@@]1(CCS(=O)(=O)c1ccccc1)C(=O)NCc1cc(F)ccc1F
• InChI: InChI=1S/C34H31F2N5O6S/c35-25-13-16-29(36)24(21-25)22-38-33(43)34(17-20-48(44,45)27-7-2-1-3-8-27)31(28-9-4-5-10-30(28)40-41-37)47-32(39-34)23-11-14-26(15-12-23)46-19-6-18-42/h1-5,7-16,21,31,42H,6,17-20,22H2,(H,38,43)/t31-,34-/m1/s1
• InChIKey: ORYXDJHYCLLEML-QIKUIUABSA-N
• XLogP: 6.11
• TPSA: 163.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	675.71
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (4R,5R)-5-(2-azidophenyl)-4-[2-(benzenesulfonyl)ethyl]-N-[(2,5-difluorophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide (CID 23919376) is (4R,5R)-5-(2-azidophenyl)-4-[2-(benzenesulfonyl)ethyl]-N-[(2,5-difluorophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide.

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

The canonical SMILES for (4R,5R)-5-(2-azidophenyl)-4-[2-(benzenesulfonyl)ethyl]-N-[(2,5-difluorophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide is [N-]=[N+]=Nc1ccccc1[C@H]1OC(c2ccc(OCCCO)cc2)=N[C@@]1(CCS(=O)(=O)c1ccccc1)C(=O)NCc1cc(F)ccc1F.

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

The InChIKey is ORYXDJHYCLLEML-QIKUIUABSA-N. The full InChI is InChI=1S/C34H31F2N5O6S/c35-25-13-16-29(36)24(21-25)22-38-33(43)34(17-20-48(44,45)27-7-2-1-3-8-27)31(28-9-4-5-10-30(28)40-41-37)47-32(39-34)23-11-14-26(15-12-23)46-19-6-18-42/h1-5,7-16,21,31,42H,6,17-20,22H2,(H,38,43)/t31-,34-/m1/s1.

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

(4R,5R)-5-(2-azidophenyl)-4-[2-(benzenesulfonyl)ethyl]-N-[(2,5-difluorophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide has a molecular weight of 675.71 g/mol, XLogP of 6.11, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,5R)-5-(2-azidophenyl)-4-[2-(benzenesulfonyl)ethyl]-N-[(2,5-difluorophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 23919376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).