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

C37H56N2O3S — CID 57157904

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

2-(4-tert-butyl-2-tetradecoxyphenoxy)-N-[3-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]acetamide (PubChem CID 57157904) has the molecular formula C37H56N2O3S and a molecular weight of 608.93 g/mol. Its IUPAC name is 2-(4-tert-butyl-2-tetradecoxyphenoxy)-N-[3-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]acetamide.

Molecular Properties

• Compound Name: 2-(4-tert-butyl-2-tetradecoxyphenoxy)-N-[3-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]acetamide
• PubChem CID: 57157904
• Molecular Formula: C37H56N2O3S
• Molecular Weight: 608.93 g/mol
• Exact Mass: 608.40
• IUPAC Name: 2-(4-tert-butyl-2-tetradecoxyphenoxy)-N-[3-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]acetamide
• SMILES: CCCCCCCCCCCCCCOc1cc(C(C)(C)C)ccc1OCC(=O)Nc1cccc(CN2C=C(C)SC2)c1
• InChI: InChI=1S/C37H56N2O3S/c1-6-7-8-9-10-11-12-13-14-15-16-17-23-41-35-25-32(37(3,4)5)21-22-34(35)42-28-36(40)38-33-20-18-19-31(24-33)27-39-26-30(2)43-29-39/h18-22,24-26H,6-17,23,27-29H2,1-5H3,(H,38,40)
• InChIKey: MXVRXCIHLLODSD-UHFFFAOYSA-N
• XLogP: 10.45
• TPSA: 50.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 20
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.93
LogP ≤ 5	10.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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-tetradecoxyphenoxy)-N-[3-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]acetamide?

The IUPAC name of 2-(4-tert-butyl-2-tetradecoxyphenoxy)-N-[3-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]acetamide (CID 57157904) is 2-(4-tert-butyl-2-tetradecoxyphenoxy)-N-[3-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]acetamide.

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

The canonical SMILES for 2-(4-tert-butyl-2-tetradecoxyphenoxy)-N-[3-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]acetamide is CCCCCCCCCCCCCCOc1cc(C(C)(C)C)ccc1OCC(=O)Nc1cccc(CN2C=C(C)SC2)c1.

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

The InChIKey is MXVRXCIHLLODSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H56N2O3S/c1-6-7-8-9-10-11-12-13-14-15-16-17-23-41-35-25-32(37(3,4)5)21-22-34(35)42-28-36(40)38-33-20-18-19-31(24-33)27-39-26-30(2)43-29-39/h18-22,24-26H,6-17,23,27-29H2,1-5H3,(H,38,40).

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

2-(4-tert-butyl-2-tetradecoxyphenoxy)-N-[3-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]acetamide has a molecular weight of 608.93 g/mol, XLogP of 10.45, 20 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-tert-butyl-2-tetradecoxyphenoxy)-N-[3-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]acetamide is sourced from PubChem (CID 57157904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).