2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]acetamide

C20H27N5OS3 — CID 55391205

About 2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]acetamide

2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]acetamide (PubChem CID 55391205) has the molecular formula C20H27N5OS3 and a molecular weight of 449.67 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]acetamide.

Molecular Properties

• Compound Name: 2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]acetamide
• PubChem CID: 55391205
• Molecular Formula: C20H27N5OS3
• Molecular Weight: 449.67 g/mol
• Exact Mass: 449.14
• IUPAC Name: 2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]acetamide
• SMILES: CSc1nnc(CCCNC(=O)CSCc2nc3ccccc3s2)n1CC(C)C
• InChI: InChI=1S/C20H27N5OS3/c1-14(2)11-25-17(23-24-20(25)27-3)9-6-10-21-18(26)12-28-13-19-22-15-7-4-5-8-16(15)29-19/h4-5,7-8,14H,6,9-13H2,1-3H3,(H,21,26)
• InChIKey: ZWHNATAUXNWASM-UHFFFAOYSA-N
• XLogP: 4.25
• TPSA: 72.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	449.67
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]acetamide?

The IUPAC name of 2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]acetamide (CID 55391205) is 2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]acetamide.

What is the SMILES notation for 2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]acetamide?

The canonical SMILES for 2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]acetamide is CSc1nnc(CCCNC(=O)CSCc2nc3ccccc3s2)n1CC(C)C.

What is the InChIKey of 2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]acetamide?

The InChIKey is ZWHNATAUXNWASM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5OS3/c1-14(2)11-25-17(23-24-20(25)27-3)9-6-10-21-18(26)12-28-13-19-22-15-7-4-5-8-16(15)29-19/h4-5,7-8,14H,6,9-13H2,1-3H3,(H,21,26).

What are the key properties of 2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]acetamide?

2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]acetamide has a molecular weight of 449.67 g/mol, XLogP of 4.25, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]acetamide is sourced from PubChem (CID 55391205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).