2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[4-[4-(2-methylbutan-2-yl)phenoxy]phenyl]acetamide

C27H27FN4O2S2 — CID 2378209

About 2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[4-[4-(2-methylbutan-2-yl)phenoxy]phenyl]acetamide

2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[4-[4-(2-methylbutan-2-yl)phenoxy]phenyl]acetamide (PubChem CID 2378209) has the molecular formula C27H27FN4O2S2 and a molecular weight of 522.67 g/mol. Its IUPAC name is 2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[4-[4-(2-methylbutan-2-yl)phenoxy]phenyl]acetamide.

Molecular Properties

• Compound Name: 2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[4-[4-(2-methylbutan-2-yl)phenoxy]phenyl]acetamide
• PubChem CID: 2378209
• Molecular Formula: C27H27FN4O2S2
• Molecular Weight: 522.67 g/mol
• Exact Mass: 522.16
• IUPAC Name: 2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[4-[4-(2-methylbutan-2-yl)phenoxy]phenyl]acetamide
• SMILES: CCC(C)(C)c1ccc(Oc2ccc(NC(=O)CSc3nnc(Nc4ccccc4F)s3)cc2)cc1
• InChI: InChI=1S/C27H27FN4O2S2/c1-4-27(2,3)18-9-13-20(14-10-18)34-21-15-11-19(12-16-21)29-24(33)17-35-26-32-31-25(36-26)30-23-8-6-5-7-22(23)28/h5-16H,4,17H2,1-3H3,(H,29,33)(H,30,31)
• InChIKey: GDDKQTWCPPYSPI-UHFFFAOYSA-N
• XLogP: 7.63
• TPSA: 76.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.67
LogP ≤ 5	7.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[4-[4-(2-methylbutan-2-yl)phenoxy]phenyl]acetamide?

The IUPAC name of 2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[4-[4-(2-methylbutan-2-yl)phenoxy]phenyl]acetamide (CID 2378209) is 2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[4-[4-(2-methylbutan-2-yl)phenoxy]phenyl]acetamide.

What is the SMILES notation for 2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[4-[4-(2-methylbutan-2-yl)phenoxy]phenyl]acetamide?

The canonical SMILES for 2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[4-[4-(2-methylbutan-2-yl)phenoxy]phenyl]acetamide is CCC(C)(C)c1ccc(Oc2ccc(NC(=O)CSc3nnc(Nc4ccccc4F)s3)cc2)cc1.

What is the InChIKey of 2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[4-[4-(2-methylbutan-2-yl)phenoxy]phenyl]acetamide?

The InChIKey is GDDKQTWCPPYSPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27FN4O2S2/c1-4-27(2,3)18-9-13-20(14-10-18)34-21-15-11-19(12-16-21)29-24(33)17-35-26-32-31-25(36-26)30-23-8-6-5-7-22(23)28/h5-16H,4,17H2,1-3H3,(H,29,33)(H,30,31).

What are the key properties of 2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[4-[4-(2-methylbutan-2-yl)phenoxy]phenyl]acetamide?

2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[4-[4-(2-methylbutan-2-yl)phenoxy]phenyl]acetamide has a molecular weight of 522.67 g/mol, XLogP of 7.63, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[4-[4-(2-methylbutan-2-yl)phenoxy]phenyl]acetamide is sourced from PubChem (CID 2378209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).