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

C24H25N7O2S3 — CID 44912393

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

N-[[4-(2,3-dimethylphenyl)-5-[2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide (PubChem CID 44912393) has the molecular formula C24H25N7O2S3 and a molecular weight of 539.71 g/mol. Its IUPAC name is N-[[4-(2,3-dimethylphenyl)-5-[2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide.

Molecular Properties

• Compound Name: N-[[4-(2,3-dimethylphenyl)-5-[2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide
• PubChem CID: 44912393
• Molecular Formula: C24H25N7O2S3
• Molecular Weight: 539.71 g/mol
• Exact Mass: 539.12
• IUPAC Name: N-[[4-(2,3-dimethylphenyl)-5-[2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide
• SMILES: CCSc1nnc(NC(=O)CSc2nnc(CNC(=O)c3ccccc3)n2-c2cccc(C)c2C)s1
• InChI: InChI=1S/C24H25N7O2S3/c1-4-34-24-30-28-22(36-24)26-20(32)14-35-23-29-27-19(13-25-21(33)17-10-6-5-7-11-17)31(23)18-12-8-9-15(2)16(18)3/h5-12H,4,13-14H2,1-3H3,(H,25,33)(H,26,28,32)
• InChIKey: SJZYPFRAWIWBGY-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-[[4-(2,3-dimethylphenyl)-5-[2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide?

The IUPAC name of N-[[4-(2,3-dimethylphenyl)-5-[2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide (CID 44912393) is N-[[4-(2,3-dimethylphenyl)-5-[2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide.

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

The canonical SMILES for N-[[4-(2,3-dimethylphenyl)-5-[2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide is CCSc1nnc(NC(=O)CSc2nnc(CNC(=O)c3ccccc3)n2-c2cccc(C)c2C)s1.

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

The InChIKey is SJZYPFRAWIWBGY-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(13-25-21(33)17-10-6-5-7-11-17)31(23)18-12-8-9-15(2)16(18)3/h5-12H,4,13-14H2,1-3H3,(H,25,33)(H,26,28,32).

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

N-[[4-(2,3-dimethylphenyl)-5-[2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide 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-[[4-(2,3-dimethylphenyl)-5-[2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide is sourced from PubChem (CID 44912393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).