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

C24H22F3N7O2S3 — CID 44911144

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

N-[[5-[2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]methyl]-2-(trifluoromethyl)benzamide (PubChem CID 44911144) has the molecular formula C24H22F3N7O2S3 and a molecular weight of 593.68 g/mol. Its IUPAC name is N-[[5-[2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]methyl]-2-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[[5-[2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]methyl]-2-(trifluoromethyl)benzamide
• PubChem CID: 44911144
• Molecular Formula: C24H22F3N7O2S3
• Molecular Weight: 593.68 g/mol
• Exact Mass: 593.09
• IUPAC Name: N-[[5-[2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]methyl]-2-(trifluoromethyl)benzamide
• SMILES: CCSc1nnc(NC(=O)CSc2nnc(CNC(=O)c3ccccc3C(F)(F)F)n2-c2cccc(C)c2)s1
• InChI: InChI=1S/C24H22F3N7O2S3/c1-3-37-23-33-31-21(39-23)29-19(35)13-38-22-32-30-18(34(22)15-8-6-7-14(2)11-15)12-28-20(36)16-9-4-5-10-17(16)24(25,26)27/h4-11H,3,12-13H2,1-2H3,(H,28,36)(H,29,31,35)
• InChIKey: ZISMQKPBOFQAHW-UHFFFAOYSA-N
• XLogP: 5.22
• TPSA: 114.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.68
LogP ≤ 5	5.22
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-methylphenyl)-1,2,4-triazol-3-yl]methyl]-2-(trifluoromethyl)benzamide?

The IUPAC name of N-[[5-[2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]methyl]-2-(trifluoromethyl)benzamide (CID 44911144) is N-[[5-[2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]methyl]-2-(trifluoromethyl)benzamide.

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

The canonical SMILES for N-[[5-[2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]methyl]-2-(trifluoromethyl)benzamide is CCSc1nnc(NC(=O)CSc2nnc(CNC(=O)c3ccccc3C(F)(F)F)n2-c2cccc(C)c2)s1.

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

The InChIKey is ZISMQKPBOFQAHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F3N7O2S3/c1-3-37-23-33-31-21(39-23)29-19(35)13-38-22-32-30-18(34(22)15-8-6-7-14(2)11-15)12-28-20(36)16-9-4-5-10-17(16)24(25,26)27/h4-11H,3,12-13H2,1-2H3,(H,28,36)(H,29,31,35).

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

N-[[5-[2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]methyl]-2-(trifluoromethyl)benzamide has a molecular weight of 593.68 g/mol, XLogP of 5.22, 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-methylphenyl)-1,2,4-triazol-3-yl]methyl]-2-(trifluoromethyl)benzamide is sourced from PubChem (CID 44911144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).