N-[5-[(2,6-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-6-methylpyridine-2-carboxamide

C16H12Cl2N4OS2 — CID 31920680

About N-[5-[(2,6-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-6-methylpyridine-2-carboxamide

N-[5-[(2,6-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-6-methylpyridine-2-carboxamide (PubChem CID 31920680) has the molecular formula C16H12Cl2N4OS2 and a molecular weight of 411.34 g/mol. Its IUPAC name is N-[5-[(2,6-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-6-methylpyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-[5-[(2,6-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-6-methylpyridine-2-carboxamide
• PubChem CID: 31920680
• Molecular Formula: C16H12Cl2N4OS2
• Molecular Weight: 411.34 g/mol
• Exact Mass: 409.98
• IUPAC Name: N-[5-[(2,6-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-6-methylpyridine-2-carboxamide
• SMILES: Cc1cccc(C(=O)Nc2nnc(SCc3c(Cl)cccc3Cl)s2)n1
• InChI: InChI=1S/C16H12Cl2N4OS2/c1-9-4-2-7-13(19-9)14(23)20-15-21-22-16(25-15)24-8-10-11(17)5-3-6-12(10)18/h2-7H,8H2,1H3,(H,20,21,23)
• InChIKey: GYDBGRIVZYYXFJ-UHFFFAOYSA-N
• XLogP: 5.09
• TPSA: 67.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	411.34
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-[(2,6-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-6-methylpyridine-2-carboxamide?

The IUPAC name of N-[5-[(2,6-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-6-methylpyridine-2-carboxamide (CID 31920680) is N-[5-[(2,6-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-6-methylpyridine-2-carboxamide.

What is the SMILES notation for N-[5-[(2,6-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-6-methylpyridine-2-carboxamide?

The canonical SMILES for N-[5-[(2,6-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-6-methylpyridine-2-carboxamide is Cc1cccc(C(=O)Nc2nnc(SCc3c(Cl)cccc3Cl)s2)n1.

What is the InChIKey of N-[5-[(2,6-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-6-methylpyridine-2-carboxamide?

The InChIKey is GYDBGRIVZYYXFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12Cl2N4OS2/c1-9-4-2-7-13(19-9)14(23)20-15-21-22-16(25-15)24-8-10-11(17)5-3-6-12(10)18/h2-7H,8H2,1H3,(H,20,21,23).

What are the key properties of N-[5-[(2,6-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-6-methylpyridine-2-carboxamide?

N-[5-[(2,6-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-6-methylpyridine-2-carboxamide has a molecular weight of 411.34 g/mol, XLogP of 5.09, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[(2,6-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-6-methylpyridine-2-carboxamide is sourced from PubChem (CID 31920680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).