N-[5-(4-chlorophenyl)-1,2,4-thiadiazol-3-yl]-2-[[3-cyano-4-(4-methoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]acetamide

C29H20ClN5O2S2 — CID 2243219

About N-[5-(4-chlorophenyl)-1,2,4-thiadiazol-3-yl]-2-[[3-cyano-4-(4-methoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]acetamide

N-[5-(4-chlorophenyl)-1,2,4-thiadiazol-3-yl]-2-[[3-cyano-4-(4-methoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]acetamide (PubChem CID 2243219) has the molecular formula C29H20ClN5O2S2 and a molecular weight of 570.10 g/mol. Its IUPAC name is N-[5-(4-chlorophenyl)-1,2,4-thiadiazol-3-yl]-2-[[3-cyano-4-(4-methoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-[5-(4-chlorophenyl)-1,2,4-thiadiazol-3-yl]-2-[[3-cyano-4-(4-methoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]acetamide
• PubChem CID: 2243219
• Molecular Formula: C29H20ClN5O2S2
• Molecular Weight: 570.10 g/mol
• Exact Mass: 569.07
• IUPAC Name: N-[5-(4-chlorophenyl)-1,2,4-thiadiazol-3-yl]-2-[[3-cyano-4-(4-methoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]acetamide
• SMILES: COc1ccc(-c2cc(-c3ccccc3)nc(SCC(=O)Nc3nsc(-c4ccc(Cl)cc4)n3)c2C#N)cc1
• InChI: InChI=1S/C29H20ClN5O2S2/c1-37-22-13-9-18(10-14-22)23-15-25(19-5-3-2-4-6-19)32-28(24(23)16-31)38-17-26(36)33-29-34-27(39-35-29)20-7-11-21(30)12-8-20/h2-15H,17H2,1H3,(H,33,35,36)
• InChIKey: FKPFXARNBJASDB-UHFFFAOYSA-N
• XLogP: 7.20
• TPSA: 100.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.10
LogP ≤ 5	7.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het_thio_pyr_A(3)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[5-(4-chlorophenyl)-1,2,4-thiadiazol-3-yl]-2-[[3-cyano-4-(4-methoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]acetamide?

The IUPAC name of N-[5-(4-chlorophenyl)-1,2,4-thiadiazol-3-yl]-2-[[3-cyano-4-(4-methoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]acetamide (CID 2243219) is N-[5-(4-chlorophenyl)-1,2,4-thiadiazol-3-yl]-2-[[3-cyano-4-(4-methoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]acetamide.

What is the SMILES notation for N-[5-(4-chlorophenyl)-1,2,4-thiadiazol-3-yl]-2-[[3-cyano-4-(4-methoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]acetamide?

The canonical SMILES for N-[5-(4-chlorophenyl)-1,2,4-thiadiazol-3-yl]-2-[[3-cyano-4-(4-methoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]acetamide is COc1ccc(-c2cc(-c3ccccc3)nc(SCC(=O)Nc3nsc(-c4ccc(Cl)cc4)n3)c2C#N)cc1.

What is the InChIKey of N-[5-(4-chlorophenyl)-1,2,4-thiadiazol-3-yl]-2-[[3-cyano-4-(4-methoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]acetamide?

The InChIKey is FKPFXARNBJASDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H20ClN5O2S2/c1-37-22-13-9-18(10-14-22)23-15-25(19-5-3-2-4-6-19)32-28(24(23)16-31)38-17-26(36)33-29-34-27(39-35-29)20-7-11-21(30)12-8-20/h2-15H,17H2,1H3,(H,33,35,36).

What are the key properties of N-[5-(4-chlorophenyl)-1,2,4-thiadiazol-3-yl]-2-[[3-cyano-4-(4-methoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]acetamide?

N-[5-(4-chlorophenyl)-1,2,4-thiadiazol-3-yl]-2-[[3-cyano-4-(4-methoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]acetamide has a molecular weight of 570.10 g/mol, XLogP of 7.20, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-(4-chlorophenyl)-1,2,4-thiadiazol-3-yl]-2-[[3-cyano-4-(4-methoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]acetamide is sourced from PubChem (CID 2243219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).