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

C37H56N2O2S — CID 57067925

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

2-(4-tert-butyl-2-tetradecoxyphenyl)-N-[2-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]acetamide (PubChem CID 57067925) has the molecular formula C37H56N2O2S and a molecular weight of 592.93 g/mol. Its IUPAC name is 2-(4-tert-butyl-2-tetradecoxyphenyl)-N-[2-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]acetamide.

Molecular Properties

• Compound Name: 2-(4-tert-butyl-2-tetradecoxyphenyl)-N-[2-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]acetamide
• PubChem CID: 57067925
• Molecular Formula: C37H56N2O2S
• Molecular Weight: 592.93 g/mol
• Exact Mass: 592.41
• IUPAC Name: 2-(4-tert-butyl-2-tetradecoxyphenyl)-N-[2-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]acetamide
• SMILES: CCCCCCCCCCCCCCOc1cc(C(C)(C)C)ccc1CC(=O)Nc1ccccc1CN1C=C(C)SC1
• InChI: InChI=1S/C37H56N2O2S/c1-6-7-8-9-10-11-12-13-14-15-16-19-24-41-35-26-33(37(3,4)5)23-22-31(35)25-36(40)38-34-21-18-17-20-32(34)28-39-27-30(2)42-29-39/h17-18,20-23,26-27H,6-16,19,24-25,28-29H2,1-5H3,(H,38,40)
• InChIKey: LMCASANMRWSWCC-UHFFFAOYSA-N
• XLogP: 10.61
• TPSA: 41.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 19
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.93
LogP ≤ 5	10.61
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-tert-butyl-2-tetradecoxyphenyl)-N-[2-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]acetamide?

The IUPAC name of 2-(4-tert-butyl-2-tetradecoxyphenyl)-N-[2-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]acetamide (CID 57067925) is 2-(4-tert-butyl-2-tetradecoxyphenyl)-N-[2-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]acetamide.

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

The canonical SMILES for 2-(4-tert-butyl-2-tetradecoxyphenyl)-N-[2-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]acetamide is CCCCCCCCCCCCCCOc1cc(C(C)(C)C)ccc1CC(=O)Nc1ccccc1CN1C=C(C)SC1.

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

The InChIKey is LMCASANMRWSWCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H56N2O2S/c1-6-7-8-9-10-11-12-13-14-15-16-19-24-41-35-26-33(37(3,4)5)23-22-31(35)25-36(40)38-34-21-18-17-20-32(34)28-39-27-30(2)42-29-39/h17-18,20-23,26-27H,6-16,19,24-25,28-29H2,1-5H3,(H,38,40).

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

2-(4-tert-butyl-2-tetradecoxyphenyl)-N-[2-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]acetamide has a molecular weight of 592.93 g/mol, XLogP of 10.61, 19 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-tert-butyl-2-tetradecoxyphenyl)-N-[2-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]acetamide is sourced from PubChem (CID 57067925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).