N-[3-[(2-acetamido-1,3-thiazol-4-yl)methyl]-5-[[5-[(2-acetamido-1,3-thiazol-4-yl)methyl]-4-benzamido-1,2,4-triazol-3-yl]sulfanylmethylsulfanyl]-1,2,4-triazol-4-yl]benzamide

C31H28N12O4S4 — CID 16729263

About N-[3-[(2-acetamido-1,3-thiazol-4-yl)methyl]-5-[[5-[(2-acetamido-1,3-thiazol-4-yl)methyl]-4-benzamido-1,2,4-triazol-3-yl]sulfanylmethylsulfanyl]-1,2,4-triazol-4-yl]benzamide

N-[3-[(2-acetamido-1,3-thiazol-4-yl)methyl]-5-[[5-[(2-acetamido-1,3-thiazol-4-yl)methyl]-4-benzamido-1,2,4-triazol-3-yl]sulfanylmethylsulfanyl]-1,2,4-triazol-4-yl]benzamide (PubChem CID 16729263) has the molecular formula C31H28N12O4S4 and a molecular weight of 760.91 g/mol. Its IUPAC name is N-[3-[(2-acetamido-1,3-thiazol-4-yl)methyl]-5-[[5-[(2-acetamido-1,3-thiazol-4-yl)methyl]-4-benzamido-1,2,4-triazol-3-yl]sulfanylmethylsulfanyl]-1,2,4-triazol-4-yl]benzamide.

Molecular Properties

• Compound Name: N-[3-[(2-acetamido-1,3-thiazol-4-yl)methyl]-5-[[5-[(2-acetamido-1,3-thiazol-4-yl)methyl]-4-benzamido-1,2,4-triazol-3-yl]sulfanylmethylsulfanyl]-1,2,4-triazol-4-yl]benzamide
• PubChem CID: 16729263
• Molecular Formula: C31H28N12O4S4
• Molecular Weight: 760.91 g/mol
• Exact Mass: 760.12
• IUPAC Name: N-[3-[(2-acetamido-1,3-thiazol-4-yl)methyl]-5-[[5-[(2-acetamido-1,3-thiazol-4-yl)methyl]-4-benzamido-1,2,4-triazol-3-yl]sulfanylmethylsulfanyl]-1,2,4-triazol-4-yl]benzamide
• SMILES: CC(=O)Nc1nc(Cc2nnc(SCSc3nnc(Cc4csc(NC(C)=O)n4)n3NC(=O)c3ccccc3)n2NC(=O)c2ccccc2)cs1
• InChI: InChI=1S/C31H28N12O4S4/c1-18(44)32-28-34-22(15-48-28)13-24-36-38-30(42(24)40-26(46)20-9-5-3-6-10-20)50-17-51-31-39-37-25(14-23-16-49-29(35-23)33-19(2)45)43(31)41-27(47)21-11-7-4-8-12-21/h3-12,15-16H,13-14,17H2,1-2H3,(H,40,46)(H,41,47)(H,32,34,44)(H,33,35,45)
• InChIKey: BUVYKPYRCDJPQC-UHFFFAOYSA-N
• XLogP: 4.49
• TPSA: 203.60 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 14
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	760.91
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[(2-acetamido-1,3-thiazol-4-yl)methyl]-5-[[5-[(2-acetamido-1,3-thiazol-4-yl)methyl]-4-benzamido-1,2,4-triazol-3-yl]sulfanylmethylsulfanyl]-1,2,4-triazol-4-yl]benzamide?

The IUPAC name of N-[3-[(2-acetamido-1,3-thiazol-4-yl)methyl]-5-[[5-[(2-acetamido-1,3-thiazol-4-yl)methyl]-4-benzamido-1,2,4-triazol-3-yl]sulfanylmethylsulfanyl]-1,2,4-triazol-4-yl]benzamide (CID 16729263) is N-[3-[(2-acetamido-1,3-thiazol-4-yl)methyl]-5-[[5-[(2-acetamido-1,3-thiazol-4-yl)methyl]-4-benzamido-1,2,4-triazol-3-yl]sulfanylmethylsulfanyl]-1,2,4-triazol-4-yl]benzamide.

What is the SMILES notation for N-[3-[(2-acetamido-1,3-thiazol-4-yl)methyl]-5-[[5-[(2-acetamido-1,3-thiazol-4-yl)methyl]-4-benzamido-1,2,4-triazol-3-yl]sulfanylmethylsulfanyl]-1,2,4-triazol-4-yl]benzamide?

The canonical SMILES for N-[3-[(2-acetamido-1,3-thiazol-4-yl)methyl]-5-[[5-[(2-acetamido-1,3-thiazol-4-yl)methyl]-4-benzamido-1,2,4-triazol-3-yl]sulfanylmethylsulfanyl]-1,2,4-triazol-4-yl]benzamide is CC(=O)Nc1nc(Cc2nnc(SCSc3nnc(Cc4csc(NC(C)=O)n4)n3NC(=O)c3ccccc3)n2NC(=O)c2ccccc2)cs1.

What is the InChIKey of N-[3-[(2-acetamido-1,3-thiazol-4-yl)methyl]-5-[[5-[(2-acetamido-1,3-thiazol-4-yl)methyl]-4-benzamido-1,2,4-triazol-3-yl]sulfanylmethylsulfanyl]-1,2,4-triazol-4-yl]benzamide?

The InChIKey is BUVYKPYRCDJPQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28N12O4S4/c1-18(44)32-28-34-22(15-48-28)13-24-36-38-30(42(24)40-26(46)20-9-5-3-6-10-20)50-17-51-31-39-37-25(14-23-16-49-29(35-23)33-19(2)45)43(31)41-27(47)21-11-7-4-8-12-21/h3-12,15-16H,13-14,17H2,1-2H3,(H,40,46)(H,41,47)(H,32,34,44)(H,33,35,45).

What are the key properties of N-[3-[(2-acetamido-1,3-thiazol-4-yl)methyl]-5-[[5-[(2-acetamido-1,3-thiazol-4-yl)methyl]-4-benzamido-1,2,4-triazol-3-yl]sulfanylmethylsulfanyl]-1,2,4-triazol-4-yl]benzamide?

N-[3-[(2-acetamido-1,3-thiazol-4-yl)methyl]-5-[[5-[(2-acetamido-1,3-thiazol-4-yl)methyl]-4-benzamido-1,2,4-triazol-3-yl]sulfanylmethylsulfanyl]-1,2,4-triazol-4-yl]benzamide has a molecular weight of 760.91 g/mol, XLogP of 4.49, 14 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[(2-acetamido-1,3-thiazol-4-yl)methyl]-5-[[5-[(2-acetamido-1,3-thiazol-4-yl)methyl]-4-benzamido-1,2,4-triazol-3-yl]sulfanylmethylsulfanyl]-1,2,4-triazol-4-yl]benzamide is sourced from PubChem (CID 16729263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).