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

C30H34BrN3O4 — CID 23919174

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

(4S,5S)-4-[(4-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-methyl-N'-[2-(4-methylphenyl)ethyl]-5H-1,3-oxazole-4-carbohydrazide (PubChem CID 23919174) has the molecular formula C30H34BrN3O4 and a molecular weight of 580.52 g/mol. Its IUPAC name is (4S,5S)-4-[(4-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-methyl-N'-[2-(4-methylphenyl)ethyl]-5H-1,3-oxazole-4-carbohydrazide.

Molecular Properties

• Compound Name: (4S,5S)-4-[(4-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-methyl-N'-[2-(4-methylphenyl)ethyl]-5H-1,3-oxazole-4-carbohydrazide
• PubChem CID: 23919174
• Molecular Formula: C30H34BrN3O4
• Molecular Weight: 580.52 g/mol
• Exact Mass: 579.17
• IUPAC Name: (4S,5S)-4-[(4-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-methyl-N'-[2-(4-methylphenyl)ethyl]-5H-1,3-oxazole-4-carbohydrazide
• SMILES: Cc1ccc(CCNNC(=O)[C@@]2(Cc3ccc(Br)cc3)N=C(c3ccc(OCCCO)cc3)O[C@H]2C)cc1
• InChI: InChI=1S/C30H34BrN3O4/c1-21-4-6-23(7-5-21)16-17-32-34-29(36)30(20-24-8-12-26(31)13-9-24)22(2)38-28(33-30)25-10-14-27(15-11-25)37-19-3-18-35/h4-15,22,32,35H,3,16-20H2,1-2H3,(H,34,36)/t22-,30-/m0/s1
• InChIKey: SZQNMXJNUJCEQU-CHJDUVSTSA-N
• XLogP: 4.53
• TPSA: 92.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	580.52
LogP ≤ 5	4.53
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]-2-[4-(3-hydroxypropoxy)phenyl]-5-methyl-N'-[2-(4-methylphenyl)ethyl]-5H-1,3-oxazole-4-carbohydrazide?

The IUPAC name of (4S,5S)-4-[(4-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-methyl-N'-[2-(4-methylphenyl)ethyl]-5H-1,3-oxazole-4-carbohydrazide (CID 23919174) is (4S,5S)-4-[(4-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-methyl-N'-[2-(4-methylphenyl)ethyl]-5H-1,3-oxazole-4-carbohydrazide.

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

The canonical SMILES for (4S,5S)-4-[(4-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-methyl-N'-[2-(4-methylphenyl)ethyl]-5H-1,3-oxazole-4-carbohydrazide is Cc1ccc(CCNNC(=O)[C@@]2(Cc3ccc(Br)cc3)N=C(c3ccc(OCCCO)cc3)O[C@H]2C)cc1.

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

The InChIKey is SZQNMXJNUJCEQU-CHJDUVSTSA-N. The full InChI is InChI=1S/C30H34BrN3O4/c1-21-4-6-23(7-5-21)16-17-32-34-29(36)30(20-24-8-12-26(31)13-9-24)22(2)38-28(33-30)25-10-14-27(15-11-25)37-19-3-18-35/h4-15,22,32,35H,3,16-20H2,1-2H3,(H,34,36)/t22-,30-/m0/s1.

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

(4S,5S)-4-[(4-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-methyl-N'-[2-(4-methylphenyl)ethyl]-5H-1,3-oxazole-4-carbohydrazide has a molecular weight of 580.52 g/mol, XLogP of 4.53, 12 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]-2-[4-(3-hydroxypropoxy)phenyl]-5-methyl-N'-[2-(4-methylphenyl)ethyl]-5H-1,3-oxazole-4-carbohydrazide is sourced from PubChem (CID 23919174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).