2-[2-[5-(4-fluorophenyl)-3-(2,4,6-trifluorobenzoyl)-2H-1,3,4-thiadiazol-2-yl]phenoxy]-N-(oxolan-2-ylmethyl)acetamide

C28H23F4N3O4S — CID 67149287

About 2-[2-[5-(4-fluorophenyl)-3-(2,4,6-trifluorobenzoyl)-2H-1,3,4-thiadiazol-2-yl]phenoxy]-N-(oxolan-2-ylmethyl)acetamide

2-[2-[5-(4-fluorophenyl)-3-(2,4,6-trifluorobenzoyl)-2H-1,3,4-thiadiazol-2-yl]phenoxy]-N-(oxolan-2-ylmethyl)acetamide (PubChem CID 67149287) has the molecular formula C28H23F4N3O4S and a molecular weight of 573.57 g/mol. Its IUPAC name is 2-[2-[5-(4-fluorophenyl)-3-(2,4,6-trifluorobenzoyl)-2H-1,3,4-thiadiazol-2-yl]phenoxy]-N-(oxolan-2-ylmethyl)acetamide.

Molecular Properties

• Compound Name: 2-[2-[5-(4-fluorophenyl)-3-(2,4,6-trifluorobenzoyl)-2H-1,3,4-thiadiazol-2-yl]phenoxy]-N-(oxolan-2-ylmethyl)acetamide
• PubChem CID: 67149287
• Molecular Formula: C28H23F4N3O4S
• Molecular Weight: 573.57 g/mol
• Exact Mass: 573.13
• IUPAC Name: 2-[2-[5-(4-fluorophenyl)-3-(2,4,6-trifluorobenzoyl)-2H-1,3,4-thiadiazol-2-yl]phenoxy]-N-(oxolan-2-ylmethyl)acetamide
• SMILES: O=C(COc1ccccc1C1SC(c2ccc(F)cc2)=NN1C(=O)c1c(F)cc(F)cc1F)NCC1CCCO1
• InChI: InChI=1S/C28H23F4N3O4S/c29-17-9-7-16(8-10-17)26-34-35(27(37)25-21(31)12-18(30)13-22(25)32)28(40-26)20-5-1-2-6-23(20)39-15-24(36)33-14-19-4-3-11-38-19/h1-2,5-10,12-13,19,28H,3-4,11,14-15H2,(H,33,36)
• InChIKey: BGZKIZNEPPNEHY-UHFFFAOYSA-N
• XLogP: 5.17
• TPSA: 80.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.57
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-[2-[5-(4-fluorophenyl)-3-(2,4,6-trifluorobenzoyl)-2H-1,3,4-thiadiazol-2-yl]phenoxy]-N-(oxolan-2-ylmethyl)acetamide (CID 67149287) is 2-[2-[5-(4-fluorophenyl)-3-(2,4,6-trifluorobenzoyl)-2H-1,3,4-thiadiazol-2-yl]phenoxy]-N-(oxolan-2-ylmethyl)acetamide.

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

The canonical SMILES for 2-[2-[5-(4-fluorophenyl)-3-(2,4,6-trifluorobenzoyl)-2H-1,3,4-thiadiazol-2-yl]phenoxy]-N-(oxolan-2-ylmethyl)acetamide is O=C(COc1ccccc1C1SC(c2ccc(F)cc2)=NN1C(=O)c1c(F)cc(F)cc1F)NCC1CCCO1.

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

The InChIKey is BGZKIZNEPPNEHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23F4N3O4S/c29-17-9-7-16(8-10-17)26-34-35(27(37)25-21(31)12-18(30)13-22(25)32)28(40-26)20-5-1-2-6-23(20)39-15-24(36)33-14-19-4-3-11-38-19/h1-2,5-10,12-13,19,28H,3-4,11,14-15H2,(H,33,36).

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

2-[2-[5-(4-fluorophenyl)-3-(2,4,6-trifluorobenzoyl)-2H-1,3,4-thiadiazol-2-yl]phenoxy]-N-(oxolan-2-ylmethyl)acetamide has a molecular weight of 573.57 g/mol, XLogP of 5.17, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[5-(4-fluorophenyl)-3-(2,4,6-trifluorobenzoyl)-2H-1,3,4-thiadiazol-2-yl]phenoxy]-N-(oxolan-2-ylmethyl)acetamide is sourced from PubChem (CID 67149287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).