N-(4-acetamidophenyl)-2-[[5-[[2-(2,6-dichloroanilino)phenyl]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide

C25H21Cl2N5O3S — CID 163409225

About N-(4-acetamidophenyl)-2-[[5-[[2-(2,6-dichloroanilino)phenyl]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide

N-(4-acetamidophenyl)-2-[[5-[[2-(2,6-dichloroanilino)phenyl]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide (PubChem CID 163409225) has the molecular formula C25H21Cl2N5O3S and a molecular weight of 542.45 g/mol. Its IUPAC name is N-(4-acetamidophenyl)-2-[[5-[[2-(2,6-dichloroanilino)phenyl]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-(4-acetamidophenyl)-2-[[5-[[2-(2,6-dichloroanilino)phenyl]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
• PubChem CID: 163409225
• Molecular Formula: C25H21Cl2N5O3S
• Molecular Weight: 542.45 g/mol
• Exact Mass: 541.07
• IUPAC Name: N-(4-acetamidophenyl)-2-[[5-[[2-(2,6-dichloroanilino)phenyl]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
• SMILES: CC(=O)Nc1ccc(NC(=O)CSc2nnc(Cc3ccccc3Nc3c(Cl)cccc3Cl)o2)cc1
• InChI: InChI=1S/C25H21Cl2N5O3S/c1-15(33)28-17-9-11-18(12-10-17)29-22(34)14-36-25-32-31-23(35-25)13-16-5-2-3-8-21(16)30-24-19(26)6-4-7-20(24)27/h2-12,30H,13-14H2,1H3,(H,28,33)(H,29,34)
• InChIKey: WCRKUHGPYDPFIQ-UHFFFAOYSA-N
• XLogP: 6.40
• TPSA: 109.15 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.45
LogP ≤ 5	6.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-(4-acetamidophenyl)-2-[[5-[[2-(2,6-dichloroanilino)phenyl]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?

The IUPAC name of N-(4-acetamidophenyl)-2-[[5-[[2-(2,6-dichloroanilino)phenyl]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide (CID 163409225) is N-(4-acetamidophenyl)-2-[[5-[[2-(2,6-dichloroanilino)phenyl]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide.

What is the SMILES notation for N-(4-acetamidophenyl)-2-[[5-[[2-(2,6-dichloroanilino)phenyl]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?

The canonical SMILES for N-(4-acetamidophenyl)-2-[[5-[[2-(2,6-dichloroanilino)phenyl]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide is CC(=O)Nc1ccc(NC(=O)CSc2nnc(Cc3ccccc3Nc3c(Cl)cccc3Cl)o2)cc1.

What is the InChIKey of N-(4-acetamidophenyl)-2-[[5-[[2-(2,6-dichloroanilino)phenyl]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?

The InChIKey is WCRKUHGPYDPFIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21Cl2N5O3S/c1-15(33)28-17-9-11-18(12-10-17)29-22(34)14-36-25-32-31-23(35-25)13-16-5-2-3-8-21(16)30-24-19(26)6-4-7-20(24)27/h2-12,30H,13-14H2,1H3,(H,28,33)(H,29,34).

What are the key properties of N-(4-acetamidophenyl)-2-[[5-[[2-(2,6-dichloroanilino)phenyl]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?

N-(4-acetamidophenyl)-2-[[5-[[2-(2,6-dichloroanilino)phenyl]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide has a molecular weight of 542.45 g/mol, XLogP of 6.40, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-acetamidophenyl)-2-[[5-[[2-(2,6-dichloroanilino)phenyl]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 163409225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).