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

C30H29F4N3O5S — CID 67149180

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

2-[3-[5-(4-fluorophenyl)-3-(2,4,6-trifluorobenzoyl)-2H-1,3,4-thiadiazol-2-yl]-2-methoxyphenoxy]-N-(3-propan-2-yloxypropyl)acetamide (PubChem CID 67149180) has the molecular formula C30H29F4N3O5S and a molecular weight of 619.64 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-propan-2-yloxypropyl)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-propan-2-yloxypropyl)acetamide
• PubChem CID: 67149180
• Molecular Formula: C30H29F4N3O5S
• Molecular Weight: 619.64 g/mol
• Exact Mass: 619.18
• IUPAC Name: 2-[3-[5-(4-fluorophenyl)-3-(2,4,6-trifluorobenzoyl)-2H-1,3,4-thiadiazol-2-yl]-2-methoxyphenoxy]-N-(3-propan-2-yloxypropyl)acetamide
• SMILES: COc1c(OCC(=O)NCCCOC(C)C)cccc1C1SC(c2ccc(F)cc2)=NN1C(=O)c1c(F)cc(F)cc1F
• InChI: InChI=1S/C30H29F4N3O5S/c1-17(2)41-13-5-12-35-25(38)16-42-24-7-4-6-21(27(24)40-3)30-37(29(39)26-22(33)14-20(32)15-23(26)34)36-28(43-30)18-8-10-19(31)11-9-18/h4,6-11,14-15,17,30H,5,12-13,16H2,1-3H3,(H,35,38)
• InChIKey: BMTXKDIEQYBHNY-UHFFFAOYSA-N
• XLogP: 5.81
• TPSA: 89.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.64
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-propan-2-yloxypropyl)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-propan-2-yloxypropyl)acetamide (CID 67149180) is 2-[3-[5-(4-fluorophenyl)-3-(2,4,6-trifluorobenzoyl)-2H-1,3,4-thiadiazol-2-yl]-2-methoxyphenoxy]-N-(3-propan-2-yloxypropyl)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-propan-2-yloxypropyl)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-propan-2-yloxypropyl)acetamide is COc1c(OCC(=O)NCCCOC(C)C)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-propan-2-yloxypropyl)acetamide?

The InChIKey is BMTXKDIEQYBHNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29F4N3O5S/c1-17(2)41-13-5-12-35-25(38)16-42-24-7-4-6-21(27(24)40-3)30-37(29(39)26-22(33)14-20(32)15-23(26)34)36-28(43-30)18-8-10-19(31)11-9-18/h4,6-11,14-15,17,30H,5,12-13,16H2,1-3H3,(H,35,38).

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-propan-2-yloxypropyl)acetamide?

2-[3-[5-(4-fluorophenyl)-3-(2,4,6-trifluorobenzoyl)-2H-1,3,4-thiadiazol-2-yl]-2-methoxyphenoxy]-N-(3-propan-2-yloxypropyl)acetamide has a molecular weight of 619.64 g/mol, XLogP of 5.81, 12 rotatable bonds, 1 hydrogen bond donors, and 7 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-propan-2-yloxypropyl)acetamide is sourced from PubChem (CID 67149180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).