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

C33H39BrN4O7S — CID 23947776

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

(4S,5S)-4-[2-(benzenesulfonyl)ethyl]-5-(4-bromophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-N'-(2-morpholin-4-ylethyl)-5H-1,3-oxazole-4-carbohydrazide (PubChem CID 23947776) has the molecular formula C33H39BrN4O7S and a molecular weight of 715.67 g/mol. Its IUPAC name is (4S,5S)-4-[2-(benzenesulfonyl)ethyl]-5-(4-bromophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-N'-(2-morpholin-4-ylethyl)-5H-1,3-oxazole-4-carbohydrazide.

Molecular Properties

• Compound Name: (4S,5S)-4-[2-(benzenesulfonyl)ethyl]-5-(4-bromophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-N'-(2-morpholin-4-ylethyl)-5H-1,3-oxazole-4-carbohydrazide
• PubChem CID: 23947776
• Molecular Formula: C33H39BrN4O7S
• Molecular Weight: 715.67 g/mol
• Exact Mass: 714.17
• IUPAC Name: (4S,5S)-4-[2-(benzenesulfonyl)ethyl]-5-(4-bromophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-N'-(2-morpholin-4-ylethyl)-5H-1,3-oxazole-4-carbohydrazide
• SMILES: O=C(NNCCN1CCOCC1)[C@@]1(CCS(=O)(=O)c2ccccc2)N=C(c2ccc(OCCCO)cc2)O[C@H]1c1ccc(Br)cc1
• InChI: InChI=1S/C33H39BrN4O7S/c34-27-11-7-25(8-12-27)30-33(15-24-46(41,42)29-5-2-1-3-6-29,32(40)37-35-16-17-38-18-22-43-23-19-38)36-31(45-30)26-9-13-28(14-10-26)44-21-4-20-39/h1-3,5-14,30,35,39H,4,15-24H2,(H,37,40)/t30-,33-/m0/s1
• InChIKey: WCHDTAWQRKVQQR-DITALETJSA-N
• XLogP: 3.28
• TPSA: 138.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	715.67
LogP ≤ 5	3.28
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

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-[2-(benzenesulfonyl)ethyl]-5-(4-bromophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-N'-(2-morpholin-4-ylethyl)-5H-1,3-oxazole-4-carbohydrazide?

The IUPAC name of (4S,5S)-4-[2-(benzenesulfonyl)ethyl]-5-(4-bromophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-N'-(2-morpholin-4-ylethyl)-5H-1,3-oxazole-4-carbohydrazide (CID 23947776) is (4S,5S)-4-[2-(benzenesulfonyl)ethyl]-5-(4-bromophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-N'-(2-morpholin-4-ylethyl)-5H-1,3-oxazole-4-carbohydrazide.

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

The canonical SMILES for (4S,5S)-4-[2-(benzenesulfonyl)ethyl]-5-(4-bromophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-N'-(2-morpholin-4-ylethyl)-5H-1,3-oxazole-4-carbohydrazide is O=C(NNCCN1CCOCC1)[C@@]1(CCS(=O)(=O)c2ccccc2)N=C(c2ccc(OCCCO)cc2)O[C@H]1c1ccc(Br)cc1.

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

The InChIKey is WCHDTAWQRKVQQR-DITALETJSA-N. The full InChI is InChI=1S/C33H39BrN4O7S/c34-27-11-7-25(8-12-27)30-33(15-24-46(41,42)29-5-2-1-3-6-29,32(40)37-35-16-17-38-18-22-43-23-19-38)36-31(45-30)26-9-13-28(14-10-26)44-21-4-20-39/h1-3,5-14,30,35,39H,4,15-24H2,(H,37,40)/t30-,33-/m0/s1.

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

(4S,5S)-4-[2-(benzenesulfonyl)ethyl]-5-(4-bromophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-N'-(2-morpholin-4-ylethyl)-5H-1,3-oxazole-4-carbohydrazide has a molecular weight of 715.67 g/mol, XLogP of 3.28, 15 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,5S)-4-[2-(benzenesulfonyl)ethyl]-5-(4-bromophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-N'-(2-morpholin-4-ylethyl)-5H-1,3-oxazole-4-carbohydrazide is sourced from PubChem (CID 23947776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).