2-[(3-cyano-6-phenyl-2-pyridinyl)sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)butanamide

C25H20N4OS2 — CID 23742412

About 2-[(3-cyano-6-phenyl-2-pyridinyl)sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)butanamide

2-[(3-cyano-6-phenyl-2-pyridinyl)sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)butanamide (PubChem CID 23742412) has the molecular formula C25H20N4OS2 and a molecular weight of 456.60 g/mol. Its IUPAC name is 2-[(3-cyano-6-phenyl-2-pyridinyl)sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)butanamide.

Molecular Properties

• Compound Name: 2-[(3-cyano-6-phenyl-2-pyridinyl)sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)butanamide
• PubChem CID: 23742412
• Molecular Formula: C25H20N4OS2
• Molecular Weight: 456.60 g/mol
• Exact Mass: 456.11
• IUPAC Name: 2-[(3-cyano-6-phenyl-2-pyridinyl)sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)butanamide
• SMILES: CCC(Sc1nc(-c2ccccc2)ccc1C#N)C(=O)Nc1nc(-c2ccccc2)cs1
• InChI: InChI=1S/C25H20N4OS2/c1-2-22(23(30)29-25-28-21(16-31-25)18-11-7-4-8-12-18)32-24-19(15-26)13-14-20(27-24)17-9-5-3-6-10-17/h3-14,16,22H,2H2,1H3,(H,28,29,30)
• InChIKey: WRGDNILEBYKLGM-UHFFFAOYSA-N
• XLogP: 6.25
• TPSA: 78.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	456.60
LogP ≤ 5	6.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[(3-cyano-6-phenyl-2-pyridinyl)sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)butanamide?

The IUPAC name of 2-[(3-cyano-6-phenyl-2-pyridinyl)sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)butanamide (CID 23742412) is 2-[(3-cyano-6-phenyl-2-pyridinyl)sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)butanamide.

What is the SMILES notation for 2-[(3-cyano-6-phenyl-2-pyridinyl)sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)butanamide?

The canonical SMILES for 2-[(3-cyano-6-phenyl-2-pyridinyl)sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)butanamide is CCC(Sc1nc(-c2ccccc2)ccc1C#N)C(=O)Nc1nc(-c2ccccc2)cs1.

What is the InChIKey of 2-[(3-cyano-6-phenyl-2-pyridinyl)sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)butanamide?

The InChIKey is WRGDNILEBYKLGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N4OS2/c1-2-22(23(30)29-25-28-21(16-31-25)18-11-7-4-8-12-18)32-24-19(15-26)13-14-20(27-24)17-9-5-3-6-10-17/h3-14,16,22H,2H2,1H3,(H,28,29,30).

What are the key properties of 2-[(3-cyano-6-phenyl-2-pyridinyl)sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)butanamide?

2-[(3-cyano-6-phenyl-2-pyridinyl)sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)butanamide has a molecular weight of 456.60 g/mol, XLogP of 6.25, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3-cyano-6-phenyl-2-pyridinyl)sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)butanamide is sourced from PubChem (CID 23742412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).