2-methoxy-N-[3-[4-(4-morpholin-4-ylphenyl)-2-[4-(trifluoromethoxy)phenyl]imino-1,3-thiazol-3-yl]propyl]acetamide

C26H29F3N4O4S — CID 20815302

About 2-methoxy-N-[3-[4-(4-morpholin-4-ylphenyl)-2-[4-(trifluoromethoxy)phenyl]imino-1,3-thiazol-3-yl]propyl]acetamide

2-methoxy-N-[3-[4-(4-morpholin-4-ylphenyl)-2-[4-(trifluoromethoxy)phenyl]imino-1,3-thiazol-3-yl]propyl]acetamide (PubChem CID 20815302) has the molecular formula C26H29F3N4O4S and a molecular weight of 550.60 g/mol. Its IUPAC name is 2-methoxy-N-[3-[4-(4-morpholin-4-ylphenyl)-2-[4-(trifluoromethoxy)phenyl]imino-1,3-thiazol-3-yl]propyl]acetamide.

Molecular Properties

• Compound Name: 2-methoxy-N-[3-[4-(4-morpholin-4-ylphenyl)-2-[4-(trifluoromethoxy)phenyl]imino-1,3-thiazol-3-yl]propyl]acetamide
• PubChem CID: 20815302
• Molecular Formula: C26H29F3N4O4S
• Molecular Weight: 550.60 g/mol
• Exact Mass: 550.19
• IUPAC Name: 2-methoxy-N-[3-[4-(4-morpholin-4-ylphenyl)-2-[4-(trifluoromethoxy)phenyl]imino-1,3-thiazol-3-yl]propyl]acetamide
• SMILES: COCC(=O)NCCCn1c(-c2ccc(N3CCOCC3)cc2)cs/c1=N\c1ccc(OC(F)(F)F)cc1
• InChI: InChI=1S/C26H29F3N4O4S/c1-35-17-24(34)30-11-2-12-33-23(19-3-7-21(8-4-19)32-13-15-36-16-14-32)18-38-25(33)31-20-5-9-22(10-6-20)37-26(27,28)29/h3-10,18H,2,11-17H2,1H3,(H,30,34)/b31-25-
• InChIKey: JGBBLDFDKLEUBL-GDWJVWIDSA-N
• XLogP: 4.34
• TPSA: 77.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.60
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiaz_ene_A(128)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-N-[3-[4-(4-morpholin-4-ylphenyl)-2-[4-(trifluoromethoxy)phenyl]imino-1,3-thiazol-3-yl]propyl]acetamide?

The IUPAC name of 2-methoxy-N-[3-[4-(4-morpholin-4-ylphenyl)-2-[4-(trifluoromethoxy)phenyl]imino-1,3-thiazol-3-yl]propyl]acetamide (CID 20815302) is 2-methoxy-N-[3-[4-(4-morpholin-4-ylphenyl)-2-[4-(trifluoromethoxy)phenyl]imino-1,3-thiazol-3-yl]propyl]acetamide.

What is the SMILES notation for 2-methoxy-N-[3-[4-(4-morpholin-4-ylphenyl)-2-[4-(trifluoromethoxy)phenyl]imino-1,3-thiazol-3-yl]propyl]acetamide?

The canonical SMILES for 2-methoxy-N-[3-[4-(4-morpholin-4-ylphenyl)-2-[4-(trifluoromethoxy)phenyl]imino-1,3-thiazol-3-yl]propyl]acetamide is COCC(=O)NCCCn1c(-c2ccc(N3CCOCC3)cc2)cs/c1=N\c1ccc(OC(F)(F)F)cc1.

What is the InChIKey of 2-methoxy-N-[3-[4-(4-morpholin-4-ylphenyl)-2-[4-(trifluoromethoxy)phenyl]imino-1,3-thiazol-3-yl]propyl]acetamide?

The InChIKey is JGBBLDFDKLEUBL-GDWJVWIDSA-N. The full InChI is InChI=1S/C26H29F3N4O4S/c1-35-17-24(34)30-11-2-12-33-23(19-3-7-21(8-4-19)32-13-15-36-16-14-32)18-38-25(33)31-20-5-9-22(10-6-20)37-26(27,28)29/h3-10,18H,2,11-17H2,1H3,(H,30,34)/b31-25-.

What are the key properties of 2-methoxy-N-[3-[4-(4-morpholin-4-ylphenyl)-2-[4-(trifluoromethoxy)phenyl]imino-1,3-thiazol-3-yl]propyl]acetamide?

2-methoxy-N-[3-[4-(4-morpholin-4-ylphenyl)-2-[4-(trifluoromethoxy)phenyl]imino-1,3-thiazol-3-yl]propyl]acetamide has a molecular weight of 550.60 g/mol, XLogP of 4.34, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methoxy-N-[3-[4-(4-morpholin-4-ylphenyl)-2-[4-(trifluoromethoxy)phenyl]imino-1,3-thiazol-3-yl]propyl]acetamide is sourced from PubChem (CID 20815302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).