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

C36H35F3N6O6S — CID 23777966

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

(4S,5S)-5-[2-(azidomethyl)phenyl]-4-[2-(benzenesulfonyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-N'-[[2-(trifluoromethyl)phenyl]methyl]-5H-1,3-oxazole-4-carbohydrazide (PubChem CID 23777966) has the molecular formula C36H35F3N6O6S and a molecular weight of 736.77 g/mol. Its IUPAC name is (4S,5S)-5-[2-(azidomethyl)phenyl]-4-[2-(benzenesulfonyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-N'-[[2-(trifluoromethyl)phenyl]methyl]-5H-1,3-oxazole-4-carbohydrazide.

Molecular Properties

• Compound Name: (4S,5S)-5-[2-(azidomethyl)phenyl]-4-[2-(benzenesulfonyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-N'-[[2-(trifluoromethyl)phenyl]methyl]-5H-1,3-oxazole-4-carbohydrazide
• PubChem CID: 23777966
• Molecular Formula: C36H35F3N6O6S
• Molecular Weight: 736.77 g/mol
• Exact Mass: 736.23
• IUPAC Name: (4S,5S)-5-[2-(azidomethyl)phenyl]-4-[2-(benzenesulfonyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-N'-[[2-(trifluoromethyl)phenyl]methyl]-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)NNCc1ccccc1C(F)(F)F
• InChI: InChI=1S/C36H35F3N6O6S/c37-36(38,39)31-14-7-5-10-27(31)24-41-44-34(47)35(19-22-52(48,49)29-11-2-1-3-12-29)32(30-13-6-4-9-26(30)23-42-45-40)51-33(43-35)25-15-17-28(18-16-25)50-21-8-20-46/h1-7,9-18,32,41,46H,8,19-24H2,(H,44,47)/t32-,35-/m0/s1
• InChIKey: HGLWLJYSYIJTRV-SHUZPENHSA-N
• XLogP: 6.22
• TPSA: 175.08 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	736.77
LogP ≤ 5	6.22
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]-2-[4-(3-hydroxypropoxy)phenyl]-N'-[[2-(trifluoromethyl)phenyl]methyl]-5H-1,3-oxazole-4-carbohydrazide?

The IUPAC name of (4S,5S)-5-[2-(azidomethyl)phenyl]-4-[2-(benzenesulfonyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-N'-[[2-(trifluoromethyl)phenyl]methyl]-5H-1,3-oxazole-4-carbohydrazide (CID 23777966) is (4S,5S)-5-[2-(azidomethyl)phenyl]-4-[2-(benzenesulfonyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-N'-[[2-(trifluoromethyl)phenyl]methyl]-5H-1,3-oxazole-4-carbohydrazide.

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

The canonical SMILES for (4S,5S)-5-[2-(azidomethyl)phenyl]-4-[2-(benzenesulfonyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-N'-[[2-(trifluoromethyl)phenyl]methyl]-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)NNCc1ccccc1C(F)(F)F.

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

The InChIKey is HGLWLJYSYIJTRV-SHUZPENHSA-N. The full InChI is InChI=1S/C36H35F3N6O6S/c37-36(38,39)31-14-7-5-10-27(31)24-41-44-34(47)35(19-22-52(48,49)29-11-2-1-3-12-29)32(30-13-6-4-9-26(30)23-42-45-40)51-33(43-35)25-15-17-28(18-16-25)50-21-8-20-46/h1-7,9-18,32,41,46H,8,19-24H2,(H,44,47)/t32-,35-/m0/s1.

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

(4S,5S)-5-[2-(azidomethyl)phenyl]-4-[2-(benzenesulfonyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-N'-[[2-(trifluoromethyl)phenyl]methyl]-5H-1,3-oxazole-4-carbohydrazide has a molecular weight of 736.77 g/mol, XLogP of 6.22, 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]-2-[4-(3-hydroxypropoxy)phenyl]-N'-[[2-(trifluoromethyl)phenyl]methyl]-5H-1,3-oxazole-4-carbohydrazide is sourced from PubChem (CID 23777966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).