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

C33H39BrN4O6 — CID 23835891

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

(4S,5S)-4-[(4-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(3-methoxyphenyl)-N'-(2-morpholin-4-ylethyl)-5H-1,3-oxazole-4-carbohydrazide (PubChem CID 23835891) has the molecular formula C33H39BrN4O6 and a molecular weight of 667.60 g/mol. Its IUPAC name is (4S,5S)-4-[(4-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(3-methoxyphenyl)-N'-(2-morpholin-4-ylethyl)-5H-1,3-oxazole-4-carbohydrazide.

Molecular Properties

• Compound Name: (4S,5S)-4-[(4-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(3-methoxyphenyl)-N'-(2-morpholin-4-ylethyl)-5H-1,3-oxazole-4-carbohydrazide
• PubChem CID: 23835891
• Molecular Formula: C33H39BrN4O6
• Molecular Weight: 667.60 g/mol
• Exact Mass: 666.21
• IUPAC Name: (4S,5S)-4-[(4-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(3-methoxyphenyl)-N'-(2-morpholin-4-ylethyl)-5H-1,3-oxazole-4-carbohydrazide
• SMILES: COc1cccc([C@@H]2OC(c3ccc(OCCCO)cc3)=N[C@]2(Cc2ccc(Br)cc2)C(=O)NNCCN2CCOCC2)c1
• InChI: InChI=1S/C33H39BrN4O6/c1-41-29-5-2-4-26(22-29)30-33(23-24-6-10-27(34)11-7-24,32(40)37-35-14-15-38-16-20-42-21-17-38)36-31(44-30)25-8-12-28(13-9-25)43-19-3-18-39/h2,4-13,22,30,35,39H,3,14-21,23H2,1H3,(H,37,40)/t30-,33-/m0/s1
• InChIKey: IEPXMYGTMNIVTR-DITALETJSA-N
• XLogP: 3.67
• TPSA: 113.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	667.60
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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-(3-methoxyphenyl)-N'-(2-morpholin-4-ylethyl)-5H-1,3-oxazole-4-carbohydrazide?

The IUPAC name of (4S,5S)-4-[(4-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(3-methoxyphenyl)-N'-(2-morpholin-4-ylethyl)-5H-1,3-oxazole-4-carbohydrazide (CID 23835891) is (4S,5S)-4-[(4-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(3-methoxyphenyl)-N'-(2-morpholin-4-ylethyl)-5H-1,3-oxazole-4-carbohydrazide.

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

The canonical SMILES for (4S,5S)-4-[(4-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(3-methoxyphenyl)-N'-(2-morpholin-4-ylethyl)-5H-1,3-oxazole-4-carbohydrazide is COc1cccc([C@@H]2OC(c3ccc(OCCCO)cc3)=N[C@]2(Cc2ccc(Br)cc2)C(=O)NNCCN2CCOCC2)c1.

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

The InChIKey is IEPXMYGTMNIVTR-DITALETJSA-N. The full InChI is InChI=1S/C33H39BrN4O6/c1-41-29-5-2-4-26(22-29)30-33(23-24-6-10-27(34)11-7-24,32(40)37-35-14-15-38-16-20-42-21-17-38)36-31(44-30)25-8-12-28(13-9-25)43-19-3-18-39/h2,4-13,22,30,35,39H,3,14-21,23H2,1H3,(H,37,40)/t30-,33-/m0/s1.

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

(4S,5S)-4-[(4-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(3-methoxyphenyl)-N'-(2-morpholin-4-ylethyl)-5H-1,3-oxazole-4-carbohydrazide has a molecular weight of 667.60 g/mol, XLogP of 3.67, 14 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,5S)-4-[(4-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(3-methoxyphenyl)-N'-(2-morpholin-4-ylethyl)-5H-1,3-oxazole-4-carbohydrazide is sourced from PubChem (CID 23835891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).