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

C35H51ClN2O2S — CID 57166370

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

N-[2-(4-chloro-3-tetradecoxyphenyl)ethyl]-N-[3-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]acetamide (PubChem CID 57166370) has the molecular formula C35H51ClN2O2S and a molecular weight of 599.33 g/mol. Its IUPAC name is N-[2-(4-chloro-3-tetradecoxyphenyl)ethyl]-N-[3-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]acetamide.

Molecular Properties

• Compound Name: N-[2-(4-chloro-3-tetradecoxyphenyl)ethyl]-N-[3-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]acetamide
• PubChem CID: 57166370
• Molecular Formula: C35H51ClN2O2S
• Molecular Weight: 599.33 g/mol
• Exact Mass: 598.34
• IUPAC Name: N-[2-(4-chloro-3-tetradecoxyphenyl)ethyl]-N-[3-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]acetamide
• SMILES: CCCCCCCCCCCCCCOc1cc(CCN(C(C)=O)c2cccc(CN3C=C(C)SC3)c2)ccc1Cl
• InChI: InChI=1S/C35H51ClN2O2S/c1-4-5-6-7-8-9-10-11-12-13-14-15-23-40-35-25-31(19-20-34(35)36)21-22-38(30(3)39)33-18-16-17-32(24-33)27-37-26-29(2)41-28-37/h16-20,24-26H,4-15,21-23,27-28H2,1-3H3
• InChIKey: OYGQLOWVPXFQEU-UHFFFAOYSA-N
• XLogP: 10.38
• TPSA: 32.78 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 20
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.33
LogP ≤ 5	10.38
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-chloro-3-tetradecoxyphenyl)ethyl]-N-[3-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]acetamide?

The IUPAC name of N-[2-(4-chloro-3-tetradecoxyphenyl)ethyl]-N-[3-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]acetamide (CID 57166370) is N-[2-(4-chloro-3-tetradecoxyphenyl)ethyl]-N-[3-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]acetamide.

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

The canonical SMILES for N-[2-(4-chloro-3-tetradecoxyphenyl)ethyl]-N-[3-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]acetamide is CCCCCCCCCCCCCCOc1cc(CCN(C(C)=O)c2cccc(CN3C=C(C)SC3)c2)ccc1Cl.

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

The InChIKey is OYGQLOWVPXFQEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H51ClN2O2S/c1-4-5-6-7-8-9-10-11-12-13-14-15-23-40-35-25-31(19-20-34(35)36)21-22-38(30(3)39)33-18-16-17-32(24-33)27-37-26-29(2)41-28-37/h16-20,24-26H,4-15,21-23,27-28H2,1-3H3.

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

N-[2-(4-chloro-3-tetradecoxyphenyl)ethyl]-N-[3-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]acetamide has a molecular weight of 599.33 g/mol, XLogP of 10.38, 20 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(4-chloro-3-tetradecoxyphenyl)ethyl]-N-[3-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]acetamide is sourced from PubChem (CID 57166370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).