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

C33H28Cl2F2N6O4 — CID 23919301

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

(4S,5S)-4-[(2-azidophenyl)methyl]-5-(2,4-dichlorophenyl)-N'-[(3,4-difluorophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide (PubChem CID 23919301) has the molecular formula C33H28Cl2F2N6O4 and a molecular weight of 681.53 g/mol. Its IUPAC name is (4S,5S)-4-[(2-azidophenyl)methyl]-5-(2,4-dichlorophenyl)-N'-[(3,4-difluorophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide.

Molecular Properties

• Compound Name: (4S,5S)-4-[(2-azidophenyl)methyl]-5-(2,4-dichlorophenyl)-N'-[(3,4-difluorophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide
• PubChem CID: 23919301
• Molecular Formula: C33H28Cl2F2N6O4
• Molecular Weight: 681.53 g/mol
• Exact Mass: 680.15
• IUPAC Name: (4S,5S)-4-[(2-azidophenyl)methyl]-5-(2,4-dichlorophenyl)-N'-[(3,4-difluorophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide
• SMILES: [N-]=[N+]=Nc1ccccc1C[C@]1(C(=O)NNCc2ccc(F)c(F)c2)N=C(c2ccc(OCCCO)cc2)O[C@H]1c1ccc(Cl)cc1Cl
• InChI: InChI=1S/C33H28Cl2F2N6O4/c34-23-9-12-25(26(35)17-23)30-33(18-22-4-1-2-5-29(22)41-43-38,32(45)42-39-19-20-6-13-27(36)28(37)16-20)40-31(47-30)21-7-10-24(11-8-21)46-15-3-14-44/h1-2,4-13,16-17,30,39,44H,3,14-15,18-19H2,(H,42,45)/t30-,33-/m0/s1
• InChIKey: RFKWBMUTBJOANT-DITALETJSA-N
• XLogP: 7.30
• TPSA: 140.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	681.53
LogP ≤ 5	7.30
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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)-4-[(2-azidophenyl)methyl]-5-(2,4-dichlorophenyl)-N'-[(3,4-difluorophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide?

The IUPAC name of (4S,5S)-4-[(2-azidophenyl)methyl]-5-(2,4-dichlorophenyl)-N'-[(3,4-difluorophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide (CID 23919301) is (4S,5S)-4-[(2-azidophenyl)methyl]-5-(2,4-dichlorophenyl)-N'-[(3,4-difluorophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide.

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

The canonical SMILES for (4S,5S)-4-[(2-azidophenyl)methyl]-5-(2,4-dichlorophenyl)-N'-[(3,4-difluorophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide is [N-]=[N+]=Nc1ccccc1C[C@]1(C(=O)NNCc2ccc(F)c(F)c2)N=C(c2ccc(OCCCO)cc2)O[C@H]1c1ccc(Cl)cc1Cl.

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

The InChIKey is RFKWBMUTBJOANT-DITALETJSA-N. The full InChI is InChI=1S/C33H28Cl2F2N6O4/c34-23-9-12-25(26(35)17-23)30-33(18-22-4-1-2-5-29(22)41-43-38,32(45)42-39-19-20-6-13-27(36)28(37)16-20)40-31(47-30)21-7-10-24(11-8-21)46-15-3-14-44/h1-2,4-13,16-17,30,39,44H,3,14-15,18-19H2,(H,42,45)/t30-,33-/m0/s1.

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

(4S,5S)-4-[(2-azidophenyl)methyl]-5-(2,4-dichlorophenyl)-N'-[(3,4-difluorophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide has a molecular weight of 681.53 g/mol, XLogP of 7.30, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,5S)-4-[(2-azidophenyl)methyl]-5-(2,4-dichlorophenyl)-N'-[(3,4-difluorophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide is sourced from PubChem (CID 23919301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).