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

C30H32N6O6S — CID 23975843

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

(4S,5S)-5-(2-azidophenyl)-4-[2-(benzenesulfonyl)ethyl]-N'-cyclopropyl-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide (PubChem CID 23975843) has the molecular formula C30H32N6O6S and a molecular weight of 604.69 g/mol. Its IUPAC name is (4S,5S)-5-(2-azidophenyl)-4-[2-(benzenesulfonyl)ethyl]-N'-cyclopropyl-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide.

Molecular Properties

• Compound Name: (4S,5S)-5-(2-azidophenyl)-4-[2-(benzenesulfonyl)ethyl]-N'-cyclopropyl-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide
• PubChem CID: 23975843
• Molecular Formula: C30H32N6O6S
• Molecular Weight: 604.69 g/mol
• Exact Mass: 604.21
• IUPAC Name: (4S,5S)-5-(2-azidophenyl)-4-[2-(benzenesulfonyl)ethyl]-N'-cyclopropyl-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide
• SMILES: [N-]=[N+]=Nc1ccccc1[C@@H]1OC(c2ccc(OCCCO)cc2)=N[C@]1(CCS(=O)(=O)c1ccccc1)C(=O)NNC1CC1
• InChI: InChI=1S/C30H32N6O6S/c31-36-34-26-10-5-4-9-25(26)27-30(29(38)35-33-22-13-14-22,17-20-43(39,40)24-7-2-1-3-8-24)32-28(42-27)21-11-15-23(16-12-21)41-19-6-18-37/h1-5,7-12,15-16,22,27,33,37H,6,13-14,17-20H2,(H,35,38)/t27-,30-/m0/s1
• InChIKey: OUGUMQOMYVPZQE-FIBWVYCGSA-N
• XLogP: 4.29
• TPSA: 175.08 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	604.69
LogP ≤ 5	4.29
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]-N'-cyclopropyl-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide?

The IUPAC name of (4S,5S)-5-(2-azidophenyl)-4-[2-(benzenesulfonyl)ethyl]-N'-cyclopropyl-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide (CID 23975843) is (4S,5S)-5-(2-azidophenyl)-4-[2-(benzenesulfonyl)ethyl]-N'-cyclopropyl-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide.

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

The canonical SMILES for (4S,5S)-5-(2-azidophenyl)-4-[2-(benzenesulfonyl)ethyl]-N'-cyclopropyl-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide is [N-]=[N+]=Nc1ccccc1[C@@H]1OC(c2ccc(OCCCO)cc2)=N[C@]1(CCS(=O)(=O)c1ccccc1)C(=O)NNC1CC1.

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

The InChIKey is OUGUMQOMYVPZQE-FIBWVYCGSA-N. The full InChI is InChI=1S/C30H32N6O6S/c31-36-34-26-10-5-4-9-25(26)27-30(29(38)35-33-22-13-14-22,17-20-43(39,40)24-7-2-1-3-8-24)32-28(42-27)21-11-15-23(16-12-21)41-19-6-18-37/h1-5,7-12,15-16,22,27,33,37H,6,13-14,17-20H2,(H,35,38)/t27-,30-/m0/s1.

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

(4S,5S)-5-(2-azidophenyl)-4-[2-(benzenesulfonyl)ethyl]-N'-cyclopropyl-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide has a molecular weight of 604.69 g/mol, XLogP of 4.29, 14 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]-N'-cyclopropyl-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide is sourced from PubChem (CID 23975843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).