N-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-(2-methoxyphenyl)pyridine-4-carboxamide;ethane

C24H23ClN4O2S2 — CID 176555684

About N-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-(2-methoxyphenyl)pyridine-4-carboxamide;ethane

N-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-(2-methoxyphenyl)pyridine-4-carboxamide;ethane (PubChem CID 176555684) has the molecular formula C24H23ClN4O2S2 and a molecular weight of 499.06 g/mol. Its IUPAC name is N-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-(2-methoxyphenyl)pyridine-4-carboxamide;ethane.

Molecular Properties

• Compound Name: N-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-(2-methoxyphenyl)pyridine-4-carboxamide;ethane
• PubChem CID: 176555684
• Molecular Formula: C24H23ClN4O2S2
• Molecular Weight: 499.06 g/mol
• Exact Mass: 498.10
• IUPAC Name: N-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-(2-methoxyphenyl)pyridine-4-carboxamide;ethane
• SMILES: CC.COc1ccccc1-c1cnccc1C(=O)Nc1nnc(SCc2ccc(Cl)cc2)s1
• InChI: InChI=1S/C22H17ClN4O2S2.C2H6/c1-29-19-5-3-2-4-16(19)18-12-24-11-10-17(18)20(28)25-21-26-27-22(31-21)30-13-14-6-8-15(23)9-7-14;1-2/h2-12H,13H2,1H3,(H,25,26,28);1-2H3
• InChIKey: KKQSTGJEEDEWNN-UHFFFAOYSA-N
• XLogP: 6.83
• TPSA: 77.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.06
LogP ≤ 5	6.83
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-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-(2-methoxyphenyl)pyridine-4-carboxamide;ethane?

The IUPAC name of N-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-(2-methoxyphenyl)pyridine-4-carboxamide;ethane (CID 176555684) is N-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-(2-methoxyphenyl)pyridine-4-carboxamide;ethane.

What is the SMILES notation for N-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-(2-methoxyphenyl)pyridine-4-carboxamide;ethane?

The canonical SMILES for N-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-(2-methoxyphenyl)pyridine-4-carboxamide;ethane is CC.COc1ccccc1-c1cnccc1C(=O)Nc1nnc(SCc2ccc(Cl)cc2)s1.

What is the InChIKey of N-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-(2-methoxyphenyl)pyridine-4-carboxamide;ethane?

The InChIKey is KKQSTGJEEDEWNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClN4O2S2.C2H6/c1-29-19-5-3-2-4-16(19)18-12-24-11-10-17(18)20(28)25-21-26-27-22(31-21)30-13-14-6-8-15(23)9-7-14;1-2/h2-12H,13H2,1H3,(H,25,26,28);1-2H3.

What are the key properties of N-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-(2-methoxyphenyl)pyridine-4-carboxamide;ethane?

N-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-(2-methoxyphenyl)pyridine-4-carboxamide;ethane has a molecular weight of 499.06 g/mol, XLogP of 6.83, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-(2-methoxyphenyl)pyridine-4-carboxamide;ethane is sourced from PubChem (CID 176555684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).