2-[3-[5-(4-fluorophenyl)-3-(2,4,6-trifluorobenzoyl)-2H-1,3,4-thiadiazol-2-yl]-2-methoxyphenoxy]-N-(3-morpholin-4-ylpropyl)acetamide

C31H30F4N4O5S — CID 67149161

About 2-[3-[5-(4-fluorophenyl)-3-(2,4,6-trifluorobenzoyl)-2H-1,3,4-thiadiazol-2-yl]-2-methoxyphenoxy]-N-(3-morpholin-4-ylpropyl)acetamide

2-[3-[5-(4-fluorophenyl)-3-(2,4,6-trifluorobenzoyl)-2H-1,3,4-thiadiazol-2-yl]-2-methoxyphenoxy]-N-(3-morpholin-4-ylpropyl)acetamide (PubChem CID 67149161) has the molecular formula C31H30F4N4O5S and a molecular weight of 646.66 g/mol. Its IUPAC name is 2-[3-[5-(4-fluorophenyl)-3-(2,4,6-trifluorobenzoyl)-2H-1,3,4-thiadiazol-2-yl]-2-methoxyphenoxy]-N-(3-morpholin-4-ylpropyl)acetamide.

Molecular Properties

• Compound Name: 2-[3-[5-(4-fluorophenyl)-3-(2,4,6-trifluorobenzoyl)-2H-1,3,4-thiadiazol-2-yl]-2-methoxyphenoxy]-N-(3-morpholin-4-ylpropyl)acetamide
• PubChem CID: 67149161
• Molecular Formula: C31H30F4N4O5S
• Molecular Weight: 646.66 g/mol
• Exact Mass: 646.19
• IUPAC Name: 2-[3-[5-(4-fluorophenyl)-3-(2,4,6-trifluorobenzoyl)-2H-1,3,4-thiadiazol-2-yl]-2-methoxyphenoxy]-N-(3-morpholin-4-ylpropyl)acetamide
• SMILES: COc1c(OCC(=O)NCCCN2CCOCC2)cccc1C1SC(c2ccc(F)cc2)=NN1C(=O)c1c(F)cc(F)cc1F
• InChI: InChI=1S/C31H30F4N4O5S/c1-42-28-22(4-2-5-25(28)44-18-26(40)36-10-3-11-38-12-14-43-15-13-38)31-39(30(41)27-23(34)16-21(33)17-24(27)35)37-29(45-31)19-6-8-20(32)9-7-19/h2,4-9,16-17,31H,3,10-15,18H2,1H3,(H,36,40)
• InChIKey: OBCVPIULMLAOPY-UHFFFAOYSA-N
• XLogP: 4.72
• TPSA: 92.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	646.66
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-[5-(4-fluorophenyl)-3-(2,4,6-trifluorobenzoyl)-2H-1,3,4-thiadiazol-2-yl]-2-methoxyphenoxy]-N-(3-morpholin-4-ylpropyl)acetamide?

The IUPAC name of 2-[3-[5-(4-fluorophenyl)-3-(2,4,6-trifluorobenzoyl)-2H-1,3,4-thiadiazol-2-yl]-2-methoxyphenoxy]-N-(3-morpholin-4-ylpropyl)acetamide (CID 67149161) is 2-[3-[5-(4-fluorophenyl)-3-(2,4,6-trifluorobenzoyl)-2H-1,3,4-thiadiazol-2-yl]-2-methoxyphenoxy]-N-(3-morpholin-4-ylpropyl)acetamide.

What is the SMILES notation for 2-[3-[5-(4-fluorophenyl)-3-(2,4,6-trifluorobenzoyl)-2H-1,3,4-thiadiazol-2-yl]-2-methoxyphenoxy]-N-(3-morpholin-4-ylpropyl)acetamide?

The canonical SMILES for 2-[3-[5-(4-fluorophenyl)-3-(2,4,6-trifluorobenzoyl)-2H-1,3,4-thiadiazol-2-yl]-2-methoxyphenoxy]-N-(3-morpholin-4-ylpropyl)acetamide is COc1c(OCC(=O)NCCCN2CCOCC2)cccc1C1SC(c2ccc(F)cc2)=NN1C(=O)c1c(F)cc(F)cc1F.

What is the InChIKey of 2-[3-[5-(4-fluorophenyl)-3-(2,4,6-trifluorobenzoyl)-2H-1,3,4-thiadiazol-2-yl]-2-methoxyphenoxy]-N-(3-morpholin-4-ylpropyl)acetamide?

The InChIKey is OBCVPIULMLAOPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30F4N4O5S/c1-42-28-22(4-2-5-25(28)44-18-26(40)36-10-3-11-38-12-14-43-15-13-38)31-39(30(41)27-23(34)16-21(33)17-24(27)35)37-29(45-31)19-6-8-20(32)9-7-19/h2,4-9,16-17,31H,3,10-15,18H2,1H3,(H,36,40).

What are the key properties of 2-[3-[5-(4-fluorophenyl)-3-(2,4,6-trifluorobenzoyl)-2H-1,3,4-thiadiazol-2-yl]-2-methoxyphenoxy]-N-(3-morpholin-4-ylpropyl)acetamide?

2-[3-[5-(4-fluorophenyl)-3-(2,4,6-trifluorobenzoyl)-2H-1,3,4-thiadiazol-2-yl]-2-methoxyphenoxy]-N-(3-morpholin-4-ylpropyl)acetamide has a molecular weight of 646.66 g/mol, XLogP of 4.72, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[5-(4-fluorophenyl)-3-(2,4,6-trifluorobenzoyl)-2H-1,3,4-thiadiazol-2-yl]-2-methoxyphenoxy]-N-(3-morpholin-4-ylpropyl)acetamide is sourced from PubChem (CID 67149161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).