2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]-N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]benzamide

C19H16N4O2S4 — CID 55434316

About 2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]-N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]benzamide

2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]-N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]benzamide (PubChem CID 55434316) has the molecular formula C19H16N4O2S4 and a molecular weight of 460.63 g/mol. Its IUPAC name is 2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]-N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]benzamide.

Molecular Properties

• Compound Name: 2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]-N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]benzamide
• PubChem CID: 55434316
• Molecular Formula: C19H16N4O2S4
• Molecular Weight: 460.63 g/mol
• Exact Mass: 460.02
• IUPAC Name: 2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]-N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]benzamide
• SMILES: Cc1cc(CSc2ccccc2C(=O)Nc2nnc(SCc3cccs3)s2)on1
• InChI: InChI=1S/C19H16N4O2S4/c1-12-9-13(25-23-12)10-27-16-7-3-2-6-15(16)17(24)20-18-21-22-19(29-18)28-11-14-5-4-8-26-14/h2-9H,10-11H2,1H3,(H,20,21,24)
• InChIKey: LKVAHDQNXHJUEJ-UHFFFAOYSA-N
• XLogP: 5.73
• TPSA: 80.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	460.63
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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 2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]-N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]benzamide?

The IUPAC name of 2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]-N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]benzamide (CID 55434316) is 2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]-N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]benzamide.

What is the SMILES notation for 2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]-N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]benzamide?

The canonical SMILES for 2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]-N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]benzamide is Cc1cc(CSc2ccccc2C(=O)Nc2nnc(SCc3cccs3)s2)on1.

What is the InChIKey of 2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]-N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]benzamide?

The InChIKey is LKVAHDQNXHJUEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N4O2S4/c1-12-9-13(25-23-12)10-27-16-7-3-2-6-15(16)17(24)20-18-21-22-19(29-18)28-11-14-5-4-8-26-14/h2-9H,10-11H2,1H3,(H,20,21,24).

What are the key properties of 2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]-N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]benzamide?

2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]-N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]benzamide has a molecular weight of 460.63 g/mol, XLogP of 5.73, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]-N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]benzamide is sourced from PubChem (CID 55434316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).