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

C25H26N8O6S3 — CID 44912558

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

N-[[4-(2,5-dimethoxyphenyl)-5-[2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-methyl-3-nitrobenzamide (PubChem CID 44912558) has the molecular formula C25H26N8O6S3 and a molecular weight of 630.73 g/mol. Its IUPAC name is N-[[4-(2,5-dimethoxyphenyl)-5-[2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-methyl-3-nitrobenzamide.

Molecular Properties

• Compound Name: N-[[4-(2,5-dimethoxyphenyl)-5-[2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-methyl-3-nitrobenzamide
• PubChem CID: 44912558
• Molecular Formula: C25H26N8O6S3
• Molecular Weight: 630.73 g/mol
• Exact Mass: 630.11
• IUPAC Name: N-[[4-(2,5-dimethoxyphenyl)-5-[2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-methyl-3-nitrobenzamide
• SMILES: CCSc1nnc(NC(=O)CSc2nnc(CNC(=O)c3cccc([N+](=O)[O-])c3C)n2-c2cc(OC)ccc2OC)s1
• InChI: InChI=1S/C25H26N8O6S3/c1-5-40-25-31-29-23(42-25)27-21(34)13-41-24-30-28-20(32(24)18-11-15(38-3)9-10-19(18)39-4)12-26-22(35)16-7-6-8-17(14(16)2)33(36)37/h6-11H,5,12-13H2,1-4H3,(H,26,35)(H,27,29,34)
• InChIKey: HCWRPEAIQLHEPS-UHFFFAOYSA-N
• XLogP: 4.13
• TPSA: 176.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.73
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[4-(2,5-dimethoxyphenyl)-5-[2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-methyl-3-nitrobenzamide?

The IUPAC name of N-[[4-(2,5-dimethoxyphenyl)-5-[2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-methyl-3-nitrobenzamide (CID 44912558) is N-[[4-(2,5-dimethoxyphenyl)-5-[2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-methyl-3-nitrobenzamide.

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

The canonical SMILES for N-[[4-(2,5-dimethoxyphenyl)-5-[2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-methyl-3-nitrobenzamide is CCSc1nnc(NC(=O)CSc2nnc(CNC(=O)c3cccc([N+](=O)[O-])c3C)n2-c2cc(OC)ccc2OC)s1.

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

The InChIKey is HCWRPEAIQLHEPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N8O6S3/c1-5-40-25-31-29-23(42-25)27-21(34)13-41-24-30-28-20(32(24)18-11-15(38-3)9-10-19(18)39-4)12-26-22(35)16-7-6-8-17(14(16)2)33(36)37/h6-11H,5,12-13H2,1-4H3,(H,26,35)(H,27,29,34).

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

N-[[4-(2,5-dimethoxyphenyl)-5-[2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-methyl-3-nitrobenzamide has a molecular weight of 630.73 g/mol, XLogP of 4.13, 13 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-(2,5-dimethoxyphenyl)-5-[2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-methyl-3-nitrobenzamide is sourced from PubChem (CID 44912558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).