N-[2-(4-hexadecoxyphenyl)ethyl]-N-[4-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]acetamide

C37H56N2O2S — CID 57078016

About N-[2-(4-hexadecoxyphenyl)ethyl]-N-[4-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]acetamide

N-[2-(4-hexadecoxyphenyl)ethyl]-N-[4-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]acetamide (PubChem CID 57078016) has the molecular formula C37H56N2O2S and a molecular weight of 592.93 g/mol. Its IUPAC name is N-[2-(4-hexadecoxyphenyl)ethyl]-N-[4-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]acetamide.

Molecular Properties

• Compound Name: N-[2-(4-hexadecoxyphenyl)ethyl]-N-[4-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]acetamide
• PubChem CID: 57078016
• Molecular Formula: C37H56N2O2S
• Molecular Weight: 592.93 g/mol
• Exact Mass: 592.41
• IUPAC Name: N-[2-(4-hexadecoxyphenyl)ethyl]-N-[4-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]acetamide
• SMILES: CCCCCCCCCCCCCCCCOc1ccc(CCN(C(C)=O)c2ccc(CN3C=C(C)SC3)cc2)cc1
• InChI: InChI=1S/C37H56N2O2S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-28-41-37-24-20-34(21-25-37)26-27-39(33(3)40)36-22-18-35(19-23-36)30-38-29-32(2)42-31-38/h18-25,29H,4-17,26-28,30-31H2,1-3H3
• InChIKey: ATELSPKNYXCRCZ-UHFFFAOYSA-N
• XLogP: 10.51
• TPSA: 32.78 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 22
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.93
LogP ≤ 5	10.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-hexadecoxyphenyl)ethyl]-N-[4-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]acetamide?

The IUPAC name of N-[2-(4-hexadecoxyphenyl)ethyl]-N-[4-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]acetamide (CID 57078016) is N-[2-(4-hexadecoxyphenyl)ethyl]-N-[4-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]acetamide.

What is the SMILES notation for N-[2-(4-hexadecoxyphenyl)ethyl]-N-[4-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]acetamide?

The canonical SMILES for N-[2-(4-hexadecoxyphenyl)ethyl]-N-[4-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]acetamide is CCCCCCCCCCCCCCCCOc1ccc(CCN(C(C)=O)c2ccc(CN3C=C(C)SC3)cc2)cc1.

What is the InChIKey of N-[2-(4-hexadecoxyphenyl)ethyl]-N-[4-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]acetamide?

The InChIKey is ATELSPKNYXCRCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H56N2O2S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-28-41-37-24-20-34(21-25-37)26-27-39(33(3)40)36-22-18-35(19-23-36)30-38-29-32(2)42-31-38/h18-25,29H,4-17,26-28,30-31H2,1-3H3.

What are the key properties of N-[2-(4-hexadecoxyphenyl)ethyl]-N-[4-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]acetamide?

N-[2-(4-hexadecoxyphenyl)ethyl]-N-[4-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]acetamide has a molecular weight of 592.93 g/mol, XLogP of 10.51, 22 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(4-hexadecoxyphenyl)ethyl]-N-[4-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]acetamide is sourced from PubChem (CID 57078016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).