N-(2-butan-2-ylphenyl)-2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide

C20H21FN4OS2 — CID 23728028

About N-(2-butan-2-ylphenyl)-2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide

N-(2-butan-2-ylphenyl)-2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide (PubChem CID 23728028) has the molecular formula C20H21FN4OS2 and a molecular weight of 416.55 g/mol. Its IUPAC name is N-(2-butan-2-ylphenyl)-2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-(2-butan-2-ylphenyl)-2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
• PubChem CID: 23728028
• Molecular Formula: C20H21FN4OS2
• Molecular Weight: 416.55 g/mol
• Exact Mass: 416.11
• IUPAC Name: N-(2-butan-2-ylphenyl)-2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
• SMILES: CCC(C)c1ccccc1NC(=O)CSc1nnc(Nc2ccccc2F)s1
• InChI: InChI=1S/C20H21FN4OS2/c1-3-13(2)14-8-4-6-10-16(14)22-18(26)12-27-20-25-24-19(28-20)23-17-11-7-5-9-15(17)21/h4-11,13H,3,12H2,1-2H3,(H,22,26)(H,23,24)
• InChIKey: RXDPJYHOCDOUBO-UHFFFAOYSA-N
• XLogP: 5.67
• TPSA: 66.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	416.55
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-(2-butan-2-ylphenyl)-2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide (CID 23728028) is N-(2-butan-2-ylphenyl)-2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide.

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

The canonical SMILES for N-(2-butan-2-ylphenyl)-2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide is CCC(C)c1ccccc1NC(=O)CSc1nnc(Nc2ccccc2F)s1.

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

The InChIKey is RXDPJYHOCDOUBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN4OS2/c1-3-13(2)14-8-4-6-10-16(14)22-18(26)12-27-20-25-24-19(28-20)23-17-11-7-5-9-15(17)21/h4-11,13H,3,12H2,1-2H3,(H,22,26)(H,23,24).

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

N-(2-butan-2-ylphenyl)-2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide has a molecular weight of 416.55 g/mol, XLogP of 5.67, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-butan-2-ylphenyl)-2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 23728028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).