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

C31H36N6O6S — CID 23919200

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

(4S,5S)-5-(2-azidophenyl)-4-[2-(benzenesulfonyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-N'-(2-methylpropyl)-5H-1,3-oxazole-4-carbohydrazide (PubChem CID 23919200) has the molecular formula C31H36N6O6S and a molecular weight of 620.73 g/mol. Its IUPAC name is (4S,5S)-5-(2-azidophenyl)-4-[2-(benzenesulfonyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-N'-(2-methylpropyl)-5H-1,3-oxazole-4-carbohydrazide.

Molecular Properties

• Compound Name: (4S,5S)-5-(2-azidophenyl)-4-[2-(benzenesulfonyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-N'-(2-methylpropyl)-5H-1,3-oxazole-4-carbohydrazide
• PubChem CID: 23919200
• Molecular Formula: C31H36N6O6S
• Molecular Weight: 620.73 g/mol
• Exact Mass: 620.24
• IUPAC Name: (4S,5S)-5-(2-azidophenyl)-4-[2-(benzenesulfonyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-N'-(2-methylpropyl)-5H-1,3-oxazole-4-carbohydrazide
• SMILES: CC(C)CNNC(=O)[C@@]1(CCS(=O)(=O)c2ccccc2)N=C(c2ccc(OCCCO)cc2)O[C@H]1c1ccccc1N=[N+]=[N-]
• InChI: InChI=1S/C31H36N6O6S/c1-22(2)21-33-36-30(39)31(17-20-44(40,41)25-9-4-3-5-10-25)28(26-11-6-7-12-27(26)35-37-32)43-29(34-31)23-13-15-24(16-14-23)42-19-8-18-38/h3-7,9-16,22,28,33,38H,8,17-21H2,1-2H3,(H,36,39)/t28-,31-/m0/s1
• InChIKey: KLNZQLGHYNXVMC-IZEXYCQBSA-N
• XLogP: 4.79
• TPSA: 175.08 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	620.73
LogP ≤ 5	4.79
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-azidophenyl)-4-[2-(benzenesulfonyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-N'-(2-methylpropyl)-5H-1,3-oxazole-4-carbohydrazide?

The IUPAC name of (4S,5S)-5-(2-azidophenyl)-4-[2-(benzenesulfonyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-N'-(2-methylpropyl)-5H-1,3-oxazole-4-carbohydrazide (CID 23919200) is (4S,5S)-5-(2-azidophenyl)-4-[2-(benzenesulfonyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-N'-(2-methylpropyl)-5H-1,3-oxazole-4-carbohydrazide.

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

The canonical SMILES for (4S,5S)-5-(2-azidophenyl)-4-[2-(benzenesulfonyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-N'-(2-methylpropyl)-5H-1,3-oxazole-4-carbohydrazide is CC(C)CNNC(=O)[C@@]1(CCS(=O)(=O)c2ccccc2)N=C(c2ccc(OCCCO)cc2)O[C@H]1c1ccccc1N=[N+]=[N-].

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

The InChIKey is KLNZQLGHYNXVMC-IZEXYCQBSA-N. The full InChI is InChI=1S/C31H36N6O6S/c1-22(2)21-33-36-30(39)31(17-20-44(40,41)25-9-4-3-5-10-25)28(26-11-6-7-12-27(26)35-37-32)43-29(34-31)23-13-15-24(16-14-23)42-19-8-18-38/h3-7,9-16,22,28,33,38H,8,17-21H2,1-2H3,(H,36,39)/t28-,31-/m0/s1.

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

(4S,5S)-5-(2-azidophenyl)-4-[2-(benzenesulfonyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-N'-(2-methylpropyl)-5H-1,3-oxazole-4-carbohydrazide has a molecular weight of 620.73 g/mol, XLogP of 4.79, 15 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,5S)-5-(2-azidophenyl)-4-[2-(benzenesulfonyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-N'-(2-methylpropyl)-5H-1,3-oxazole-4-carbohydrazide is sourced from PubChem (CID 23919200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).