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

C24H25N7O2S3 — CID 44911158

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

N-[[5-[2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]methyl]-3,4-dimethylbenzamide (PubChem CID 44911158) has the molecular formula C24H25N7O2S3 and a molecular weight of 539.71 g/mol. Its IUPAC name is N-[[5-[2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]methyl]-3,4-dimethylbenzamide.

Molecular Properties

• Compound Name: N-[[5-[2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]methyl]-3,4-dimethylbenzamide
• PubChem CID: 44911158
• Molecular Formula: C24H25N7O2S3
• Molecular Weight: 539.71 g/mol
• Exact Mass: 539.12
• IUPAC Name: N-[[5-[2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]methyl]-3,4-dimethylbenzamide
• SMILES: CCSc1nnc(NC(=O)CSc2nnc(CNC(=O)c3ccc(C)c(C)c3)n2-c2ccccc2)s1
• InChI: InChI=1S/C24H25N7O2S3/c1-4-34-24-30-28-22(36-24)26-20(32)14-35-23-29-27-19(31(23)18-8-6-5-7-9-18)13-25-21(33)17-11-10-15(2)16(3)12-17/h5-12H,4,13-14H2,1-3H3,(H,25,33)(H,26,28,32)
• InChIKey: ZRDAUSNUNMQXHW-UHFFFAOYSA-N
• XLogP: 4.51
• TPSA: 114.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.71
LogP ≤ 5	4.51
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-phenyl-1,2,4-triazol-3-yl]methyl]-3,4-dimethylbenzamide?

The IUPAC name of N-[[5-[2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]methyl]-3,4-dimethylbenzamide (CID 44911158) is N-[[5-[2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]methyl]-3,4-dimethylbenzamide.

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

The canonical SMILES for N-[[5-[2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]methyl]-3,4-dimethylbenzamide is CCSc1nnc(NC(=O)CSc2nnc(CNC(=O)c3ccc(C)c(C)c3)n2-c2ccccc2)s1.

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

The InChIKey is ZRDAUSNUNMQXHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N7O2S3/c1-4-34-24-30-28-22(36-24)26-20(32)14-35-23-29-27-19(31(23)18-8-6-5-7-9-18)13-25-21(33)17-11-10-15(2)16(3)12-17/h5-12H,4,13-14H2,1-3H3,(H,25,33)(H,26,28,32).

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

N-[[5-[2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]methyl]-3,4-dimethylbenzamide has a molecular weight of 539.71 g/mol, XLogP of 4.51, 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-phenyl-1,2,4-triazol-3-yl]methyl]-3,4-dimethylbenzamide is sourced from PubChem (CID 44911158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).