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

C34H33BrClN3O4 — CID 23864004

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

(4S,5S)-4-[(4-bromophenyl)methyl]-N'-[2-(4-chlorophenyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-phenyl-5H-1,3-oxazole-4-carbohydrazide (PubChem CID 23864004) has the molecular formula C34H33BrClN3O4 and a molecular weight of 663.01 g/mol. Its IUPAC name is (4S,5S)-4-[(4-bromophenyl)methyl]-N'-[2-(4-chlorophenyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-phenyl-5H-1,3-oxazole-4-carbohydrazide.

Molecular Properties

• Compound Name: (4S,5S)-4-[(4-bromophenyl)methyl]-N'-[2-(4-chlorophenyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-phenyl-5H-1,3-oxazole-4-carbohydrazide
• PubChem CID: 23864004
• Molecular Formula: C34H33BrClN3O4
• Molecular Weight: 663.01 g/mol
• Exact Mass: 661.13
• IUPAC Name: (4S,5S)-4-[(4-bromophenyl)methyl]-N'-[2-(4-chlorophenyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-phenyl-5H-1,3-oxazole-4-carbohydrazide
• SMILES: O=C(NNCCc1ccc(Cl)cc1)[C@@]1(Cc2ccc(Br)cc2)N=C(c2ccc(OCCCO)cc2)O[C@H]1c1ccccc1
• InChI: InChI=1S/C34H33BrClN3O4/c35-28-13-7-25(8-14-28)23-34(33(41)39-37-20-19-24-9-15-29(36)16-10-24)31(26-5-2-1-3-6-26)43-32(38-34)27-11-17-30(18-12-27)42-22-4-21-40/h1-3,5-18,31,37,40H,4,19-23H2,(H,39,41)/t31-,34-/m0/s1
• InChIKey: NZVPBMLNZFYPIH-VBTAUBHQSA-N
• XLogP: 6.23
• TPSA: 92.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	663.01
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S,5S)-4-[(4-bromophenyl)methyl]-N'-[2-(4-chlorophenyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-phenyl-5H-1,3-oxazole-4-carbohydrazide?

The IUPAC name of (4S,5S)-4-[(4-bromophenyl)methyl]-N'-[2-(4-chlorophenyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-phenyl-5H-1,3-oxazole-4-carbohydrazide (CID 23864004) is (4S,5S)-4-[(4-bromophenyl)methyl]-N'-[2-(4-chlorophenyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-phenyl-5H-1,3-oxazole-4-carbohydrazide.

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

The canonical SMILES for (4S,5S)-4-[(4-bromophenyl)methyl]-N'-[2-(4-chlorophenyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-phenyl-5H-1,3-oxazole-4-carbohydrazide is O=C(NNCCc1ccc(Cl)cc1)[C@@]1(Cc2ccc(Br)cc2)N=C(c2ccc(OCCCO)cc2)O[C@H]1c1ccccc1.

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

The InChIKey is NZVPBMLNZFYPIH-VBTAUBHQSA-N. The full InChI is InChI=1S/C34H33BrClN3O4/c35-28-13-7-25(8-14-28)23-34(33(41)39-37-20-19-24-9-15-29(36)16-10-24)31(26-5-2-1-3-6-26)43-32(38-34)27-11-17-30(18-12-27)42-22-4-21-40/h1-3,5-18,31,37,40H,4,19-23H2,(H,39,41)/t31-,34-/m0/s1.

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

(4S,5S)-4-[(4-bromophenyl)methyl]-N'-[2-(4-chlorophenyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-phenyl-5H-1,3-oxazole-4-carbohydrazide has a molecular weight of 663.01 g/mol, XLogP of 6.23, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,5S)-4-[(4-bromophenyl)methyl]-N'-[2-(4-chlorophenyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-phenyl-5H-1,3-oxazole-4-carbohydrazide is sourced from PubChem (CID 23864004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).