N-[[5-[2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]benzamide

C23H20F3N7O2S3 — CID 4086377

About N-[[5-[2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]benzamide

N-[[5-[2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]benzamide (PubChem CID 4086377) has the molecular formula C23H20F3N7O2S3 and a molecular weight of 579.66 g/mol. Its IUPAC name is N-[[5-[2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]benzamide.

Molecular Properties

• Compound Name: N-[[5-[2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]benzamide
• PubChem CID: 4086377
• Molecular Formula: C23H20F3N7O2S3
• Molecular Weight: 579.66 g/mol
• Exact Mass: 579.08
• IUPAC Name: N-[[5-[2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]benzamide
• SMILES: CCSc1nnc(NC(=O)CSc2nnc(CNC(=O)c3ccccc3)n2-c2cccc(C(F)(F)F)c2)s1
• InChI: InChI=1S/C23H20F3N7O2S3/c1-2-36-22-32-30-20(38-22)28-18(34)13-37-21-31-29-17(12-27-19(35)14-7-4-3-5-8-14)33(21)16-10-6-9-15(11-16)23(24,25)26/h3-11H,2,12-13H2,1H3,(H,27,35)(H,28,30,34)
• InChIKey: AJMXBHDUWMMXPE-UHFFFAOYSA-N
• XLogP: 4.91
• TPSA: 114.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	579.66
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]benzamide?

The IUPAC name of N-[[5-[2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]benzamide (CID 4086377) is N-[[5-[2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]benzamide.

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

The canonical SMILES for N-[[5-[2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]benzamide is CCSc1nnc(NC(=O)CSc2nnc(CNC(=O)c3ccccc3)n2-c2cccc(C(F)(F)F)c2)s1.

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

The InChIKey is AJMXBHDUWMMXPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F3N7O2S3/c1-2-36-22-32-30-20(38-22)28-18(34)13-37-21-31-29-17(12-27-19(35)14-7-4-3-5-8-14)33(21)16-10-6-9-15(11-16)23(24,25)26/h3-11H,2,12-13H2,1H3,(H,27,35)(H,28,30,34).

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

N-[[5-[2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]benzamide has a molecular weight of 579.66 g/mol, XLogP of 4.91, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[5-[2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]benzamide is sourced from PubChem (CID 4086377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).