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]-3,4,5-trimethoxybenzamide

C26H26F3N7O5S3 — CID 44912269

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]-3,4,5-trimethoxybenzamide

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]-3,4,5-trimethoxybenzamide (PubChem CID 44912269) has the molecular formula C26H26F3N7O5S3 and a molecular weight of 669.73 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]-3,4,5-trimethoxybenzamide.

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]-3,4,5-trimethoxybenzamide
• PubChem CID: 44912269
• Molecular Formula: C26H26F3N7O5S3
• Molecular Weight: 669.73 g/mol
• Exact Mass: 669.11
• 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]-3,4,5-trimethoxybenzamide
• SMILES: CCSc1nnc(NC(=O)CSc2nnc(CNC(=O)c3cc(OC)c(OC)c(OC)c3)n2-c2cccc(C(F)(F)F)c2)s1
• InChI: InChI=1S/C26H26F3N7O5S3/c1-5-42-25-35-33-23(44-25)31-20(37)13-43-24-34-32-19(36(24)16-8-6-7-15(11-16)26(27,28)29)12-30-22(38)14-9-17(39-2)21(41-4)18(10-14)40-3/h6-11H,5,12-13H2,1-4H3,(H,30,38)(H,31,33,37)
• InChIKey: HKCKPRYHKGQVPU-UHFFFAOYSA-N
• XLogP: 4.94
• TPSA: 142.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	669.73
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

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]-3,4,5-trimethoxybenzamide?

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]-3,4,5-trimethoxybenzamide (CID 44912269) 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]-3,4,5-trimethoxybenzamide.

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]-3,4,5-trimethoxybenzamide?

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]-3,4,5-trimethoxybenzamide is CCSc1nnc(NC(=O)CSc2nnc(CNC(=O)c3cc(OC)c(OC)c(OC)c3)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]-3,4,5-trimethoxybenzamide?

The InChIKey is HKCKPRYHKGQVPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F3N7O5S3/c1-5-42-25-35-33-23(44-25)31-20(37)13-43-24-34-32-19(36(24)16-8-6-7-15(11-16)26(27,28)29)12-30-22(38)14-9-17(39-2)21(41-4)18(10-14)40-3/h6-11H,5,12-13H2,1-4H3,(H,30,38)(H,31,33,37).

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]-3,4,5-trimethoxybenzamide?

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]-3,4,5-trimethoxybenzamide has a molecular weight of 669.73 g/mol, XLogP of 4.94, 13 rotatable bonds, 2 hydrogen bond donors, and 13 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]-3,4,5-trimethoxybenzamide is sourced from PubChem (CID 44912269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).