N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-methyl-6-thiophen-2-ylpyridine-3-carboxamide

C20H16N4OS3 — CID 78835348

About N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-methyl-6-thiophen-2-ylpyridine-3-carboxamide

N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-methyl-6-thiophen-2-ylpyridine-3-carboxamide (PubChem CID 78835348) has the molecular formula C20H16N4OS3 and a molecular weight of 424.58 g/mol. Its IUPAC name is N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-methyl-6-thiophen-2-ylpyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-methyl-6-thiophen-2-ylpyridine-3-carboxamide
• PubChem CID: 78835348
• Molecular Formula: C20H16N4OS3
• Molecular Weight: 424.58 g/mol
• Exact Mass: 424.05
• IUPAC Name: N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-methyl-6-thiophen-2-ylpyridine-3-carboxamide
• SMILES: Cc1nc(-c2cccs2)ccc1C(=O)Nc1nnc(SCc2ccccc2)s1
• InChI: InChI=1S/C20H16N4OS3/c1-13-15(9-10-16(21-13)17-8-5-11-26-17)18(25)22-19-23-24-20(28-19)27-12-14-6-3-2-4-7-14/h2-11H,12H2,1H3,(H,22,23,25)
• InChIKey: RYRXLIYMXFNRGA-UHFFFAOYSA-N
• XLogP: 5.51
• TPSA: 67.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	424.58
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-methyl-6-thiophen-2-ylpyridine-3-carboxamide?

The IUPAC name of N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-methyl-6-thiophen-2-ylpyridine-3-carboxamide (CID 78835348) is N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-methyl-6-thiophen-2-ylpyridine-3-carboxamide.

What is the SMILES notation for N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-methyl-6-thiophen-2-ylpyridine-3-carboxamide?

The canonical SMILES for N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-methyl-6-thiophen-2-ylpyridine-3-carboxamide is Cc1nc(-c2cccs2)ccc1C(=O)Nc1nnc(SCc2ccccc2)s1.

What is the InChIKey of N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-methyl-6-thiophen-2-ylpyridine-3-carboxamide?

The InChIKey is RYRXLIYMXFNRGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N4OS3/c1-13-15(9-10-16(21-13)17-8-5-11-26-17)18(25)22-19-23-24-20(28-19)27-12-14-6-3-2-4-7-14/h2-11H,12H2,1H3,(H,22,23,25).

What are the key properties of N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-methyl-6-thiophen-2-ylpyridine-3-carboxamide?

N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-methyl-6-thiophen-2-ylpyridine-3-carboxamide has a molecular weight of 424.58 g/mol, XLogP of 5.51, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-methyl-6-thiophen-2-ylpyridine-3-carboxamide is sourced from PubChem (CID 78835348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).