N-[5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-(trifluoromethyl)benzamide

C20H17F3N4O2S2 — CID 4638620

About N-[5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-(trifluoromethyl)benzamide

N-[5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-(trifluoromethyl)benzamide (PubChem CID 4638620) has the molecular formula C20H17F3N4O2S2 and a molecular weight of 466.51 g/mol. Its IUPAC name is N-[5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-(trifluoromethyl)benzamide
• PubChem CID: 4638620
• Molecular Formula: C20H17F3N4O2S2
• Molecular Weight: 466.51 g/mol
• Exact Mass: 466.07
• IUPAC Name: N-[5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-(trifluoromethyl)benzamide
• SMILES: Cc1ccc(C)c(NC(=O)CSc2nnc(NC(=O)c3ccccc3C(F)(F)F)s2)c1
• InChI: InChI=1S/C20H17F3N4O2S2/c1-11-7-8-12(2)15(9-11)24-16(28)10-30-19-27-26-18(31-19)25-17(29)13-5-3-4-6-14(13)20(21,22)23/h3-9H,10H2,1-2H3,(H,24,28)(H,25,26,29)
• InChIKey: SZQAIJXJNZMLFG-UHFFFAOYSA-N
• XLogP: 5.16
• TPSA: 83.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	466.51
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-(trifluoromethyl)benzamide?

The IUPAC name of N-[5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-(trifluoromethyl)benzamide (CID 4638620) is N-[5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-(trifluoromethyl)benzamide.

What is the SMILES notation for N-[5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-(trifluoromethyl)benzamide?

The canonical SMILES for N-[5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-(trifluoromethyl)benzamide is Cc1ccc(C)c(NC(=O)CSc2nnc(NC(=O)c3ccccc3C(F)(F)F)s2)c1.

What is the InChIKey of N-[5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-(trifluoromethyl)benzamide?

The InChIKey is SZQAIJXJNZMLFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3N4O2S2/c1-11-7-8-12(2)15(9-11)24-16(28)10-30-19-27-26-18(31-19)25-17(29)13-5-3-4-6-14(13)20(21,22)23/h3-9H,10H2,1-2H3,(H,24,28)(H,25,26,29).

What are the key properties of N-[5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-(trifluoromethyl)benzamide?

N-[5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-(trifluoromethyl)benzamide has a molecular weight of 466.51 g/mol, XLogP of 5.16, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-(trifluoromethyl)benzamide is sourced from PubChem (CID 4638620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).