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

C33H47ClN2O2S — CID 57081441

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

2-(3-chloro-4-tetradecoxyphenyl)-N-[2-[(4-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]acetamide (PubChem CID 57081441) has the molecular formula C33H47ClN2O2S and a molecular weight of 571.27 g/mol. Its IUPAC name is 2-(3-chloro-4-tetradecoxyphenyl)-N-[2-[(4-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]acetamide.

Molecular Properties

• Compound Name: 2-(3-chloro-4-tetradecoxyphenyl)-N-[2-[(4-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]acetamide
• PubChem CID: 57081441
• Molecular Formula: C33H47ClN2O2S
• Molecular Weight: 571.27 g/mol
• Exact Mass: 570.30
• IUPAC Name: 2-(3-chloro-4-tetradecoxyphenyl)-N-[2-[(4-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]acetamide
• SMILES: CCCCCCCCCCCCCCOc1ccc(CC(=O)Nc2ccccc2CN2CSC=C2C)cc1Cl
• InChI: InChI=1S/C33H47ClN2O2S/c1-3-4-5-6-7-8-9-10-11-12-13-16-21-38-32-20-19-28(22-30(32)34)23-33(37)35-31-18-15-14-17-29(31)24-36-26-39-25-27(36)2/h14-15,17-20,22,25H,3-13,16,21,23-24,26H2,1-2H3,(H,35,37)
• InChIKey: WVGPRSBKDCEXKQ-UHFFFAOYSA-N
• XLogP: 9.97
• TPSA: 41.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 19
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.27
LogP ≤ 5	9.97
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-(3-chloro-4-tetradecoxyphenyl)-N-[2-[(4-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]acetamide?

The IUPAC name of 2-(3-chloro-4-tetradecoxyphenyl)-N-[2-[(4-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]acetamide (CID 57081441) is 2-(3-chloro-4-tetradecoxyphenyl)-N-[2-[(4-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]acetamide.

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

The canonical SMILES for 2-(3-chloro-4-tetradecoxyphenyl)-N-[2-[(4-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]acetamide is CCCCCCCCCCCCCCOc1ccc(CC(=O)Nc2ccccc2CN2CSC=C2C)cc1Cl.

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

The InChIKey is WVGPRSBKDCEXKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H47ClN2O2S/c1-3-4-5-6-7-8-9-10-11-12-13-16-21-38-32-20-19-28(22-30(32)34)23-33(37)35-31-18-15-14-17-29(31)24-36-26-39-25-27(36)2/h14-15,17-20,22,25H,3-13,16,21,23-24,26H2,1-2H3,(H,35,37).

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

2-(3-chloro-4-tetradecoxyphenyl)-N-[2-[(4-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]acetamide has a molecular weight of 571.27 g/mol, XLogP of 9.97, 19 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-chloro-4-tetradecoxyphenyl)-N-[2-[(4-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]acetamide is sourced from PubChem (CID 57081441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).