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

C29H31BrN6O4 — CID 23947198

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

(4S,5S)-4-[(2-azidophenyl)methyl]-5-(4-bromophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-N'-propan-2-yl-5H-1,3-oxazole-4-carbohydrazide (PubChem CID 23947198) has the molecular formula C29H31BrN6O4 and a molecular weight of 607.51 g/mol. Its IUPAC name is (4S,5S)-4-[(2-azidophenyl)methyl]-5-(4-bromophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-N'-propan-2-yl-5H-1,3-oxazole-4-carbohydrazide.

Molecular Properties

• Compound Name: (4S,5S)-4-[(2-azidophenyl)methyl]-5-(4-bromophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-N'-propan-2-yl-5H-1,3-oxazole-4-carbohydrazide
• PubChem CID: 23947198
• Molecular Formula: C29H31BrN6O4
• Molecular Weight: 607.51 g/mol
• Exact Mass: 606.16
• IUPAC Name: (4S,5S)-4-[(2-azidophenyl)methyl]-5-(4-bromophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-N'-propan-2-yl-5H-1,3-oxazole-4-carbohydrazide
• SMILES: CC(C)NNC(=O)[C@@]1(Cc2ccccc2N=[N+]=[N-])N=C(c2ccc(OCCCO)cc2)O[C@H]1c1ccc(Br)cc1
• InChI: InChI=1S/C29H31BrN6O4/c1-19(2)33-35-28(38)29(18-22-6-3-4-7-25(22)34-36-31)26(20-8-12-23(30)13-9-20)40-27(32-29)21-10-14-24(15-11-21)39-17-5-16-37/h3-4,6-15,19,26,33,37H,5,16-18H2,1-2H3,(H,35,38)/t26-,29-/m0/s1
• InChIKey: VIHUHIZXMSKSOY-WNJJXGMVSA-N
• XLogP: 5.68
• TPSA: 140.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.51
LogP ≤ 5	5.68
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-(4-bromophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-N'-propan-2-yl-5H-1,3-oxazole-4-carbohydrazide?

The IUPAC name of (4S,5S)-4-[(2-azidophenyl)methyl]-5-(4-bromophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-N'-propan-2-yl-5H-1,3-oxazole-4-carbohydrazide (CID 23947198) is (4S,5S)-4-[(2-azidophenyl)methyl]-5-(4-bromophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-N'-propan-2-yl-5H-1,3-oxazole-4-carbohydrazide.

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

The canonical SMILES for (4S,5S)-4-[(2-azidophenyl)methyl]-5-(4-bromophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-N'-propan-2-yl-5H-1,3-oxazole-4-carbohydrazide is CC(C)NNC(=O)[C@@]1(Cc2ccccc2N=[N+]=[N-])N=C(c2ccc(OCCCO)cc2)O[C@H]1c1ccc(Br)cc1.

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

The InChIKey is VIHUHIZXMSKSOY-WNJJXGMVSA-N. The full InChI is InChI=1S/C29H31BrN6O4/c1-19(2)33-35-28(38)29(18-22-6-3-4-7-25(22)34-36-31)26(20-8-12-23(30)13-9-20)40-27(32-29)21-10-14-24(15-11-21)39-17-5-16-37/h3-4,6-15,19,26,33,37H,5,16-18H2,1-2H3,(H,35,38)/t26-,29-/m0/s1.

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

(4S,5S)-4-[(2-azidophenyl)methyl]-5-(4-bromophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-N'-propan-2-yl-5H-1,3-oxazole-4-carbohydrazide has a molecular weight of 607.51 g/mol, XLogP of 5.68, 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-azidophenyl)methyl]-5-(4-bromophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-N'-propan-2-yl-5H-1,3-oxazole-4-carbohydrazide is sourced from PubChem (CID 23947198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).