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

C28H29BrN6O4 — CID 23975747

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

(4S,5S)-4-[[2-(azidomethyl)phenyl]methyl]-5-(4-bromophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-N'-methyl-5H-1,3-oxazole-4-carbohydrazide (PubChem CID 23975747) has the molecular formula C28H29BrN6O4 and a molecular weight of 593.48 g/mol. Its IUPAC name is (4S,5S)-4-[[2-(azidomethyl)phenyl]methyl]-5-(4-bromophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-N'-methyl-5H-1,3-oxazole-4-carbohydrazide.

Molecular Properties

• Compound Name: (4S,5S)-4-[[2-(azidomethyl)phenyl]methyl]-5-(4-bromophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-N'-methyl-5H-1,3-oxazole-4-carbohydrazide
• PubChem CID: 23975747
• Molecular Formula: C28H29BrN6O4
• Molecular Weight: 593.48 g/mol
• Exact Mass: 592.14
• IUPAC Name: (4S,5S)-4-[[2-(azidomethyl)phenyl]methyl]-5-(4-bromophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-N'-methyl-5H-1,3-oxazole-4-carbohydrazide
• SMILES: CNNC(=O)[C@@]1(Cc2ccccc2CN=[N+]=[N-])N=C(c2ccc(OCCCO)cc2)O[C@H]1c1ccc(Br)cc1
• InChI: InChI=1S/C28H29BrN6O4/c1-31-34-27(37)28(17-21-5-2-3-6-22(21)18-32-35-30)25(19-7-11-23(29)12-8-19)39-26(33-28)20-9-13-24(14-10-20)38-16-4-15-36/h2-3,5-14,25,31,36H,4,15-18H2,1H3,(H,34,37)/t25-,28-/m0/s1
• InChIKey: ZIYOHNVMTNDNNR-LSYYVWMOSA-N
• XLogP: 4.77
• TPSA: 140.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	593.48
LogP ≤ 5	4.77
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)-2-[4-(3-hydroxypropoxy)phenyl]-N'-methyl-5H-1,3-oxazole-4-carbohydrazide?

The IUPAC name of (4S,5S)-4-[[2-(azidomethyl)phenyl]methyl]-5-(4-bromophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-N'-methyl-5H-1,3-oxazole-4-carbohydrazide (CID 23975747) is (4S,5S)-4-[[2-(azidomethyl)phenyl]methyl]-5-(4-bromophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-N'-methyl-5H-1,3-oxazole-4-carbohydrazide.

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

The canonical SMILES for (4S,5S)-4-[[2-(azidomethyl)phenyl]methyl]-5-(4-bromophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-N'-methyl-5H-1,3-oxazole-4-carbohydrazide is CNNC(=O)[C@@]1(Cc2ccccc2CN=[N+]=[N-])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)-2-[4-(3-hydroxypropoxy)phenyl]-N'-methyl-5H-1,3-oxazole-4-carbohydrazide?

The InChIKey is ZIYOHNVMTNDNNR-LSYYVWMOSA-N. The full InChI is InChI=1S/C28H29BrN6O4/c1-31-34-27(37)28(17-21-5-2-3-6-22(21)18-32-35-30)25(19-7-11-23(29)12-8-19)39-26(33-28)20-9-13-24(14-10-20)38-16-4-15-36/h2-3,5-14,25,31,36H,4,15-18H2,1H3,(H,34,37)/t25-,28-/m0/s1.

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

(4S,5S)-4-[[2-(azidomethyl)phenyl]methyl]-5-(4-bromophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-N'-methyl-5H-1,3-oxazole-4-carbohydrazide has a molecular weight of 593.48 g/mol, XLogP of 4.77, 12 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)-2-[4-(3-hydroxypropoxy)phenyl]-N'-methyl-5H-1,3-oxazole-4-carbohydrazide is sourced from PubChem (CID 23975747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).