N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-[4-(1,3-dithiolan-2-yl)phenoxy]acetamide

C20H19N3O2S4 — CID 43025617

About N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-[4-(1,3-dithiolan-2-yl)phenoxy]acetamide

N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-[4-(1,3-dithiolan-2-yl)phenoxy]acetamide (PubChem CID 43025617) has the molecular formula C20H19N3O2S4 and a molecular weight of 461.66 g/mol. Its IUPAC name is N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-[4-(1,3-dithiolan-2-yl)phenoxy]acetamide.

Molecular Properties

• Compound Name: N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-[4-(1,3-dithiolan-2-yl)phenoxy]acetamide
• PubChem CID: 43025617
• Molecular Formula: C20H19N3O2S4
• Molecular Weight: 461.66 g/mol
• Exact Mass: 461.04
• IUPAC Name: N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-[4-(1,3-dithiolan-2-yl)phenoxy]acetamide
• SMILES: O=C(COc1ccc(C2SCCS2)cc1)Nc1nnc(SCc2ccccc2)s1
• InChI: InChI=1S/C20H19N3O2S4/c24-17(12-25-16-8-6-15(7-9-16)18-26-10-11-27-18)21-19-22-23-20(29-19)28-13-14-4-2-1-3-5-14/h1-9,18H,10-13H2,(H,21,22,24)
• InChIKey: CTLGTLKAWRBZNF-UHFFFAOYSA-N
• XLogP: 5.33
• TPSA: 64.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	461.66
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-[4-(1,3-dithiolan-2-yl)phenoxy]acetamide?

The IUPAC name of N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-[4-(1,3-dithiolan-2-yl)phenoxy]acetamide (CID 43025617) is N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-[4-(1,3-dithiolan-2-yl)phenoxy]acetamide.

What is the SMILES notation for N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-[4-(1,3-dithiolan-2-yl)phenoxy]acetamide?

The canonical SMILES for N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-[4-(1,3-dithiolan-2-yl)phenoxy]acetamide is O=C(COc1ccc(C2SCCS2)cc1)Nc1nnc(SCc2ccccc2)s1.

What is the InChIKey of N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-[4-(1,3-dithiolan-2-yl)phenoxy]acetamide?

The InChIKey is CTLGTLKAWRBZNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O2S4/c24-17(12-25-16-8-6-15(7-9-16)18-26-10-11-27-18)21-19-22-23-20(29-19)28-13-14-4-2-1-3-5-14/h1-9,18H,10-13H2,(H,21,22,24).

What are the key properties of N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-[4-(1,3-dithiolan-2-yl)phenoxy]acetamide?

N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-[4-(1,3-dithiolan-2-yl)phenoxy]acetamide has a molecular weight of 461.66 g/mol, XLogP of 5.33, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-[4-(1,3-dithiolan-2-yl)phenoxy]acetamide is sourced from PubChem (CID 43025617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).