4-[4-[[4-[3-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propyl]phenyl]sulfonylmethyl]-5-methyl-1,3-oxazol-2-yl]-N-(pyridin-3-ylmethyl)benzamide

C39H52N4O10S — CID 86709131

About 4-[4-[[4-[3-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propyl]phenyl]sulfonylmethyl]-5-methyl-1,3-oxazol-2-yl]-N-(pyridin-3-ylmethyl)benzamide

4-[4-[[4-[3-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propyl]phenyl]sulfonylmethyl]-5-methyl-1,3-oxazol-2-yl]-N-(pyridin-3-ylmethyl)benzamide (PubChem CID 86709131) has the molecular formula C39H52N4O10S and a molecular weight of 768.93 g/mol. Its IUPAC name is 4-[4-[[4-[3-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propyl]phenyl]sulfonylmethyl]-5-methyl-1,3-oxazol-2-yl]-N-(pyridin-3-ylmethyl)benzamide.

Molecular Properties

• Compound Name: 4-[4-[[4-[3-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propyl]phenyl]sulfonylmethyl]-5-methyl-1,3-oxazol-2-yl]-N-(pyridin-3-ylmethyl)benzamide
• PubChem CID: 86709131
• Molecular Formula: C39H52N4O10S
• Molecular Weight: 768.93 g/mol
• Exact Mass: 768.34
• IUPAC Name: 4-[4-[[4-[3-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propyl]phenyl]sulfonylmethyl]-5-methyl-1,3-oxazol-2-yl]-N-(pyridin-3-ylmethyl)benzamide
• SMILES: Cc1oc(-c2ccc(C(=O)NCc3cccnc3)cc2)nc1CS(=O)(=O)c1ccc(CCCOCCOCCOCCOCCOCCOCCN)cc1
• InChI: InChI=1S/C39H52N4O10S/c1-31-37(43-39(53-31)35-10-8-34(9-11-35)38(44)42-29-33-4-2-15-41-28-33)30-54(45,46)36-12-6-32(7-13-36)5-3-16-47-18-20-49-22-24-51-26-27-52-25-23-50-21-19-48-17-14-40/h2,4,6-13,15,28H,3,5,14,16-27,29-30,40H2,1H3,(H,42,44)
• InChIKey: QFUVDTNRQGTOFM-UHFFFAOYSA-N
• XLogP: 3.94
• TPSA: 183.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 28
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	768.93
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[4-[3-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propyl]phenyl]sulfonylmethyl]-5-methyl-1,3-oxazol-2-yl]-N-(pyridin-3-ylmethyl)benzamide?

The IUPAC name of 4-[4-[[4-[3-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propyl]phenyl]sulfonylmethyl]-5-methyl-1,3-oxazol-2-yl]-N-(pyridin-3-ylmethyl)benzamide (CID 86709131) is 4-[4-[[4-[3-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propyl]phenyl]sulfonylmethyl]-5-methyl-1,3-oxazol-2-yl]-N-(pyridin-3-ylmethyl)benzamide.

What is the SMILES notation for 4-[4-[[4-[3-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propyl]phenyl]sulfonylmethyl]-5-methyl-1,3-oxazol-2-yl]-N-(pyridin-3-ylmethyl)benzamide?

The canonical SMILES for 4-[4-[[4-[3-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propyl]phenyl]sulfonylmethyl]-5-methyl-1,3-oxazol-2-yl]-N-(pyridin-3-ylmethyl)benzamide is Cc1oc(-c2ccc(C(=O)NCc3cccnc3)cc2)nc1CS(=O)(=O)c1ccc(CCCOCCOCCOCCOCCOCCOCCN)cc1.

What is the InChIKey of 4-[4-[[4-[3-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propyl]phenyl]sulfonylmethyl]-5-methyl-1,3-oxazol-2-yl]-N-(pyridin-3-ylmethyl)benzamide?

The InChIKey is QFUVDTNRQGTOFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H52N4O10S/c1-31-37(43-39(53-31)35-10-8-34(9-11-35)38(44)42-29-33-4-2-15-41-28-33)30-54(45,46)36-12-6-32(7-13-36)5-3-16-47-18-20-49-22-24-51-26-27-52-25-23-50-21-19-48-17-14-40/h2,4,6-13,15,28H,3,5,14,16-27,29-30,40H2,1H3,(H,42,44).

What are the key properties of 4-[4-[[4-[3-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propyl]phenyl]sulfonylmethyl]-5-methyl-1,3-oxazol-2-yl]-N-(pyridin-3-ylmethyl)benzamide?

4-[4-[[4-[3-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propyl]phenyl]sulfonylmethyl]-5-methyl-1,3-oxazol-2-yl]-N-(pyridin-3-ylmethyl)benzamide has a molecular weight of 768.93 g/mol, XLogP of 3.94, 28 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[4-[3-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propyl]phenyl]sulfonylmethyl]-5-methyl-1,3-oxazol-2-yl]-N-(pyridin-3-ylmethyl)benzamide is sourced from PubChem (CID 86709131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).