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

C31H43ClN2O2S — CID 57273836

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

2-(4-chloro-3-dodecoxyphenyl)-N-[4-[(4-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]acetamide (PubChem CID 57273836) has the molecular formula C31H43ClN2O2S and a molecular weight of 543.22 g/mol. Its IUPAC name is 2-(4-chloro-3-dodecoxyphenyl)-N-[4-[(4-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]acetamide.

Molecular Properties

• Compound Name: 2-(4-chloro-3-dodecoxyphenyl)-N-[4-[(4-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]acetamide
• PubChem CID: 57273836
• Molecular Formula: C31H43ClN2O2S
• Molecular Weight: 543.22 g/mol
• Exact Mass: 542.27
• IUPAC Name: 2-(4-chloro-3-dodecoxyphenyl)-N-[4-[(4-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]acetamide
• SMILES: CCCCCCCCCCCCOc1cc(CC(=O)Nc2ccc(CN3CSC=C3C)cc2)ccc1Cl
• InChI: InChI=1S/C31H43ClN2O2S/c1-3-4-5-6-7-8-9-10-11-12-19-36-30-20-27(15-18-29(30)32)21-31(35)33-28-16-13-26(14-17-28)22-34-24-37-23-25(34)2/h13-18,20,23H,3-12,19,21-22,24H2,1-2H3,(H,33,35)
• InChIKey: GZGVILOJBQZFFY-UHFFFAOYSA-N
• XLogP: 9.19
• TPSA: 41.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 17
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.22
LogP ≤ 5	9.19
H-Bond Donors ≤ 5	1
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 2-(4-chloro-3-dodecoxyphenyl)-N-[4-[(4-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]acetamide?

The IUPAC name of 2-(4-chloro-3-dodecoxyphenyl)-N-[4-[(4-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]acetamide (CID 57273836) is 2-(4-chloro-3-dodecoxyphenyl)-N-[4-[(4-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]acetamide.

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

The canonical SMILES for 2-(4-chloro-3-dodecoxyphenyl)-N-[4-[(4-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]acetamide is CCCCCCCCCCCCOc1cc(CC(=O)Nc2ccc(CN3CSC=C3C)cc2)ccc1Cl.

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

The InChIKey is GZGVILOJBQZFFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H43ClN2O2S/c1-3-4-5-6-7-8-9-10-11-12-19-36-30-20-27(15-18-29(30)32)21-31(35)33-28-16-13-26(14-17-28)22-34-24-37-23-25(34)2/h13-18,20,23H,3-12,19,21-22,24H2,1-2H3,(H,33,35).

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

2-(4-chloro-3-dodecoxyphenyl)-N-[4-[(4-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]acetamide has a molecular weight of 543.22 g/mol, XLogP of 9.19, 17 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-chloro-3-dodecoxyphenyl)-N-[4-[(4-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]acetamide is sourced from PubChem (CID 57273836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).