2-[[3-cyano-6-(2-methylpropyl)-2-pyridinyl]sulfanyl]-N-(3,5-dimethylphenyl)butanamide

C22H27N3OS — CID 23998162

About 2-[[3-cyano-6-(2-methylpropyl)-2-pyridinyl]sulfanyl]-N-(3,5-dimethylphenyl)butanamide

2-[[3-cyano-6-(2-methylpropyl)-2-pyridinyl]sulfanyl]-N-(3,5-dimethylphenyl)butanamide (PubChem CID 23998162) has the molecular formula C22H27N3OS and a molecular weight of 381.55 g/mol. Its IUPAC name is 2-[[3-cyano-6-(2-methylpropyl)-2-pyridinyl]sulfanyl]-N-(3,5-dimethylphenyl)butanamide.

Molecular Properties

• Compound Name: 2-[[3-cyano-6-(2-methylpropyl)-2-pyridinyl]sulfanyl]-N-(3,5-dimethylphenyl)butanamide
• PubChem CID: 23998162
• Molecular Formula: C22H27N3OS
• Molecular Weight: 381.55 g/mol
• Exact Mass: 381.19
• IUPAC Name: 2-[[3-cyano-6-(2-methylpropyl)-2-pyridinyl]sulfanyl]-N-(3,5-dimethylphenyl)butanamide
• SMILES: CCC(Sc1nc(CC(C)C)ccc1C#N)C(=O)Nc1cc(C)cc(C)c1
• InChI: InChI=1S/C22H27N3OS/c1-6-20(21(26)24-19-11-15(4)10-16(5)12-19)27-22-17(13-23)7-8-18(25-22)9-14(2)3/h7-8,10-12,14,20H,6,9H2,1-5H3,(H,24,26)
• InChIKey: OWXBBWAPRUTVQD-UHFFFAOYSA-N
• XLogP: 5.28
• TPSA: 65.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	381.55
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[[3-cyano-6-(2-methylpropyl)-2-pyridinyl]sulfanyl]-N-(3,5-dimethylphenyl)butanamide?

The IUPAC name of 2-[[3-cyano-6-(2-methylpropyl)-2-pyridinyl]sulfanyl]-N-(3,5-dimethylphenyl)butanamide (CID 23998162) is 2-[[3-cyano-6-(2-methylpropyl)-2-pyridinyl]sulfanyl]-N-(3,5-dimethylphenyl)butanamide.

What is the SMILES notation for 2-[[3-cyano-6-(2-methylpropyl)-2-pyridinyl]sulfanyl]-N-(3,5-dimethylphenyl)butanamide?

The canonical SMILES for 2-[[3-cyano-6-(2-methylpropyl)-2-pyridinyl]sulfanyl]-N-(3,5-dimethylphenyl)butanamide is CCC(Sc1nc(CC(C)C)ccc1C#N)C(=O)Nc1cc(C)cc(C)c1.

What is the InChIKey of 2-[[3-cyano-6-(2-methylpropyl)-2-pyridinyl]sulfanyl]-N-(3,5-dimethylphenyl)butanamide?

The InChIKey is OWXBBWAPRUTVQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3OS/c1-6-20(21(26)24-19-11-15(4)10-16(5)12-19)27-22-17(13-23)7-8-18(25-22)9-14(2)3/h7-8,10-12,14,20H,6,9H2,1-5H3,(H,24,26).

What are the key properties of 2-[[3-cyano-6-(2-methylpropyl)-2-pyridinyl]sulfanyl]-N-(3,5-dimethylphenyl)butanamide?

2-[[3-cyano-6-(2-methylpropyl)-2-pyridinyl]sulfanyl]-N-(3,5-dimethylphenyl)butanamide has a molecular weight of 381.55 g/mol, XLogP of 5.28, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-cyano-6-(2-methylpropyl)-2-pyridinyl]sulfanyl]-N-(3,5-dimethylphenyl)butanamide is sourced from PubChem (CID 23998162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).