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

C35H52N2O2S — CID 57312720

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

N-[4-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]-N-[2-(4-tetradecoxyphenyl)ethyl]acetamide (PubChem CID 57312720) has the molecular formula C35H52N2O2S and a molecular weight of 564.88 g/mol. Its IUPAC name is N-[4-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]-N-[2-(4-tetradecoxyphenyl)ethyl]acetamide.

Molecular Properties

• Compound Name: N-[4-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]-N-[2-(4-tetradecoxyphenyl)ethyl]acetamide
• PubChem CID: 57312720
• Molecular Formula: C35H52N2O2S
• Molecular Weight: 564.88 g/mol
• Exact Mass: 564.37
• IUPAC Name: N-[4-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]-N-[2-(4-tetradecoxyphenyl)ethyl]acetamide
• SMILES: CCCCCCCCCCCCCCOc1ccc(CCN(C(C)=O)c2ccc(CN3C=C(C)SC3)cc2)cc1
• InChI: InChI=1S/C35H52N2O2S/c1-4-5-6-7-8-9-10-11-12-13-14-15-26-39-35-22-18-32(19-23-35)24-25-37(31(3)38)34-20-16-33(17-21-34)28-36-27-30(2)40-29-36/h16-23,27H,4-15,24-26,28-29H2,1-3H3
• InChIKey: ZHPRFEMRSQYHSO-UHFFFAOYSA-N
• XLogP: 9.73
• TPSA: 32.78 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 20
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.88
LogP ≤ 5	9.73
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-[4-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]-N-[2-(4-tetradecoxyphenyl)ethyl]acetamide?

The IUPAC name of N-[4-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]-N-[2-(4-tetradecoxyphenyl)ethyl]acetamide (CID 57312720) is N-[4-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]-N-[2-(4-tetradecoxyphenyl)ethyl]acetamide.

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

The canonical SMILES for N-[4-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]-N-[2-(4-tetradecoxyphenyl)ethyl]acetamide is CCCCCCCCCCCCCCOc1ccc(CCN(C(C)=O)c2ccc(CN3C=C(C)SC3)cc2)cc1.

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

The InChIKey is ZHPRFEMRSQYHSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H52N2O2S/c1-4-5-6-7-8-9-10-11-12-13-14-15-26-39-35-22-18-32(19-23-35)24-25-37(31(3)38)34-20-16-33(17-21-34)28-36-27-30(2)40-29-36/h16-23,27H,4-15,24-26,28-29H2,1-3H3.

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

N-[4-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]-N-[2-(4-tetradecoxyphenyl)ethyl]acetamide has a molecular weight of 564.88 g/mol, XLogP of 9.73, 20 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]-N-[2-(4-tetradecoxyphenyl)ethyl]acetamide is sourced from PubChem (CID 57312720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).