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

C34H31BrF2N6O4 — CID 23975770

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

(4S,5S)-4-[[2-(azidomethyl)phenyl]methyl]-5-(4-bromophenyl)-N'-[(3,5-difluorophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide (PubChem CID 23975770) has the molecular formula C34H31BrF2N6O4 and a molecular weight of 705.56 g/mol. Its IUPAC name is (4S,5S)-4-[[2-(azidomethyl)phenyl]methyl]-5-(4-bromophenyl)-N'-[(3,5-difluorophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide.

Molecular Properties

• Compound Name: (4S,5S)-4-[[2-(azidomethyl)phenyl]methyl]-5-(4-bromophenyl)-N'-[(3,5-difluorophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide
• PubChem CID: 23975770
• Molecular Formula: C34H31BrF2N6O4
• Molecular Weight: 705.56 g/mol
• Exact Mass: 704.16
• IUPAC Name: (4S,5S)-4-[[2-(azidomethyl)phenyl]methyl]-5-(4-bromophenyl)-N'-[(3,5-difluorophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide
• SMILES: [N-]=[N+]=NCc1ccccc1C[C@]1(C(=O)NNCc2cc(F)cc(F)c2)N=C(c2ccc(OCCCO)cc2)O[C@H]1c1ccc(Br)cc1
• InChI: InChI=1S/C34H31BrF2N6O4/c35-27-10-6-23(7-11-27)31-34(19-25-4-1-2-5-26(25)21-40-43-38,33(45)42-39-20-22-16-28(36)18-29(37)17-22)41-32(47-31)24-8-12-30(13-9-24)46-15-3-14-44/h1-2,4-13,16-18,31,39,44H,3,14-15,19-21H2,(H,42,45)/t31-,34-/m0/s1
• InChIKey: ZZUZLBRCJIVKJW-VBTAUBHQSA-N
• XLogP: 6.62
• TPSA: 140.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	705.56
LogP ≤ 5	6.62
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-(azidomethyl)phenyl]methyl]-5-(4-bromophenyl)-N'-[(3,5-difluorophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide?

The IUPAC name of (4S,5S)-4-[[2-(azidomethyl)phenyl]methyl]-5-(4-bromophenyl)-N'-[(3,5-difluorophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide (CID 23975770) is (4S,5S)-4-[[2-(azidomethyl)phenyl]methyl]-5-(4-bromophenyl)-N'-[(3,5-difluorophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide.

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

The canonical SMILES for (4S,5S)-4-[[2-(azidomethyl)phenyl]methyl]-5-(4-bromophenyl)-N'-[(3,5-difluorophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide is [N-]=[N+]=NCc1ccccc1C[C@]1(C(=O)NNCc2cc(F)cc(F)c2)N=C(c2ccc(OCCCO)cc2)O[C@H]1c1ccc(Br)cc1.

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

The InChIKey is ZZUZLBRCJIVKJW-VBTAUBHQSA-N. The full InChI is InChI=1S/C34H31BrF2N6O4/c35-27-10-6-23(7-11-27)31-34(19-25-4-1-2-5-26(25)21-40-43-38,33(45)42-39-20-22-16-28(36)18-29(37)17-22)41-32(47-31)24-8-12-30(13-9-24)46-15-3-14-44/h1-2,4-13,16-18,31,39,44H,3,14-15,19-21H2,(H,42,45)/t31-,34-/m0/s1.

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

(4S,5S)-4-[[2-(azidomethyl)phenyl]methyl]-5-(4-bromophenyl)-N'-[(3,5-difluorophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide has a molecular weight of 705.56 g/mol, XLogP of 6.62, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,5S)-4-[[2-(azidomethyl)phenyl]methyl]-5-(4-bromophenyl)-N'-[(3,5-difluorophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide is sourced from PubChem (CID 23975770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).