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

C35H34F2N6O6S — CID 23777975

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

(4S,5S)-5-[2-(azidomethyl)phenyl]-4-[2-(benzenesulfonyl)ethyl]-N'-[(3,5-difluorophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide (PubChem CID 23777975) has the molecular formula C35H34F2N6O6S and a molecular weight of 704.76 g/mol. Its IUPAC name is (4S,5S)-5-[2-(azidomethyl)phenyl]-4-[2-(benzenesulfonyl)ethyl]-N'-[(3,5-difluorophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide.

Molecular Properties

• Compound Name: (4S,5S)-5-[2-(azidomethyl)phenyl]-4-[2-(benzenesulfonyl)ethyl]-N'-[(3,5-difluorophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide
• PubChem CID: 23777975
• Molecular Formula: C35H34F2N6O6S
• Molecular Weight: 704.76 g/mol
• Exact Mass: 704.22
• IUPAC Name: (4S,5S)-5-[2-(azidomethyl)phenyl]-4-[2-(benzenesulfonyl)ethyl]-N'-[(3,5-difluorophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide
• SMILES: [N-]=[N+]=NCc1ccccc1[C@@H]1OC(c2ccc(OCCCO)cc2)=N[C@]1(CCS(=O)(=O)c1ccccc1)C(=O)NNCc1cc(F)cc(F)c1
• InChI: InChI=1S/C35H34F2N6O6S/c36-27-19-24(20-28(37)21-27)22-39-42-34(45)35(15-18-50(46,47)30-8-2-1-3-9-30)32(31-10-5-4-7-26(31)23-40-43-38)49-33(41-35)25-11-13-29(14-12-25)48-17-6-16-44/h1-5,7-14,19-21,32,39,44H,6,15-18,22-23H2,(H,42,45)/t32-,35-/m0/s1
• InChIKey: IUXOMUNVHHWEST-SHUZPENHSA-N
• XLogP: 5.48
• TPSA: 175.08 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	704.76
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (4S,5S)-5-[2-(azidomethyl)phenyl]-4-[2-(benzenesulfonyl)ethyl]-N'-[(3,5-difluorophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide (CID 23777975) is (4S,5S)-5-[2-(azidomethyl)phenyl]-4-[2-(benzenesulfonyl)ethyl]-N'-[(3,5-difluorophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide.

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

The canonical SMILES for (4S,5S)-5-[2-(azidomethyl)phenyl]-4-[2-(benzenesulfonyl)ethyl]-N'-[(3,5-difluorophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide is [N-]=[N+]=NCc1ccccc1[C@@H]1OC(c2ccc(OCCCO)cc2)=N[C@]1(CCS(=O)(=O)c1ccccc1)C(=O)NNCc1cc(F)cc(F)c1.

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

The InChIKey is IUXOMUNVHHWEST-SHUZPENHSA-N. The full InChI is InChI=1S/C35H34F2N6O6S/c36-27-19-24(20-28(37)21-27)22-39-42-34(45)35(15-18-50(46,47)30-8-2-1-3-9-30)32(31-10-5-4-7-26(31)23-40-43-38)49-33(41-35)25-11-13-29(14-12-25)48-17-6-16-44/h1-5,7-14,19-21,32,39,44H,6,15-18,22-23H2,(H,42,45)/t32-,35-/m0/s1.

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

(4S,5S)-5-[2-(azidomethyl)phenyl]-4-[2-(benzenesulfonyl)ethyl]-N'-[(3,5-difluorophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide has a molecular weight of 704.76 g/mol, XLogP of 5.48, 16 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,5S)-5-[2-(azidomethyl)phenyl]-4-[2-(benzenesulfonyl)ethyl]-N'-[(3,5-difluorophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide is sourced from PubChem (CID 23777975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).