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

C34H49ClN2O2S — CID 57114928

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

N-[(4-chloro-3-tetradecoxyphenyl)methyl]-N-[2-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]acetamide (PubChem CID 57114928) has the molecular formula C34H49ClN2O2S and a molecular weight of 585.30 g/mol. Its IUPAC name is N-[(4-chloro-3-tetradecoxyphenyl)methyl]-N-[2-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]acetamide.

Molecular Properties

• Compound Name: N-[(4-chloro-3-tetradecoxyphenyl)methyl]-N-[2-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]acetamide
• PubChem CID: 57114928
• Molecular Formula: C34H49ClN2O2S
• Molecular Weight: 585.30 g/mol
• Exact Mass: 584.32
• IUPAC Name: N-[(4-chloro-3-tetradecoxyphenyl)methyl]-N-[2-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]acetamide
• SMILES: CCCCCCCCCCCCCCOc1cc(CN(C(C)=O)c2ccccc2CN2C=C(C)SC2)ccc1Cl
• InChI: InChI=1S/C34H49ClN2O2S/c1-4-5-6-7-8-9-10-11-12-13-14-17-22-39-34-23-30(20-21-32(34)35)25-37(29(3)38)33-19-16-15-18-31(33)26-36-24-28(2)40-27-36/h15-16,18-21,23-24H,4-14,17,22,25-27H2,1-3H3
• InChIKey: FNCNNRPXRUIMII-UHFFFAOYSA-N
• XLogP: 10.34
• TPSA: 32.78 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 19
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.30
LogP ≤ 5	10.34
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-chloro-3-tetradecoxyphenyl)methyl]-N-[2-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]acetamide?

The IUPAC name of N-[(4-chloro-3-tetradecoxyphenyl)methyl]-N-[2-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]acetamide (CID 57114928) is N-[(4-chloro-3-tetradecoxyphenyl)methyl]-N-[2-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]acetamide.

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

The canonical SMILES for N-[(4-chloro-3-tetradecoxyphenyl)methyl]-N-[2-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]acetamide is CCCCCCCCCCCCCCOc1cc(CN(C(C)=O)c2ccccc2CN2C=C(C)SC2)ccc1Cl.

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

The InChIKey is FNCNNRPXRUIMII-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H49ClN2O2S/c1-4-5-6-7-8-9-10-11-12-13-14-17-22-39-34-23-30(20-21-32(34)35)25-37(29(3)38)33-19-16-15-18-31(33)26-36-24-28(2)40-27-36/h15-16,18-21,23-24H,4-14,17,22,25-27H2,1-3H3.

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

N-[(4-chloro-3-tetradecoxyphenyl)methyl]-N-[2-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]acetamide has a molecular weight of 585.30 g/mol, XLogP of 10.34, 19 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4-chloro-3-tetradecoxyphenyl)methyl]-N-[2-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]acetamide is sourced from PubChem (CID 57114928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).