2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-N-[2,6-di(propan-2-yl)phenyl]acetamide

C22H27N3OS — CID 40552208

About 2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-N-[2,6-di(propan-2-yl)phenyl]acetamide

2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-N-[2,6-di(propan-2-yl)phenyl]acetamide (PubChem CID 40552208) has the molecular formula C22H27N3OS and a molecular weight of 381.55 g/mol. Its IUPAC name is 2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-N-[2,6-di(propan-2-yl)phenyl]acetamide.

Molecular Properties

• Compound Name: 2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-N-[2,6-di(propan-2-yl)phenyl]acetamide
• PubChem CID: 40552208
• Molecular Formula: C22H27N3OS
• Molecular Weight: 381.55 g/mol
• Exact Mass: 381.19
• IUPAC Name: 2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-N-[2,6-di(propan-2-yl)phenyl]acetamide
• SMILES: Cc1cc(C)c(C#N)c(SCC(=O)Nc2c(C(C)C)cccc2C(C)C)n1
• InChI: InChI=1S/C22H27N3OS/c1-13(2)17-8-7-9-18(14(3)4)21(17)25-20(26)12-27-22-19(11-23)15(5)10-16(6)24-22/h7-10,13-14H,12H2,1-6H3,(H,25,26)
• InChIKey: IXNFFCJULITREF-UHFFFAOYSA-N
• XLogP: 5.55
• TPSA: 65.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	381.55
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-N-[2,6-di(propan-2-yl)phenyl]acetamide?

The IUPAC name of 2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-N-[2,6-di(propan-2-yl)phenyl]acetamide (CID 40552208) is 2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-N-[2,6-di(propan-2-yl)phenyl]acetamide.

What is the SMILES notation for 2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-N-[2,6-di(propan-2-yl)phenyl]acetamide?

The canonical SMILES for 2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-N-[2,6-di(propan-2-yl)phenyl]acetamide is Cc1cc(C)c(C#N)c(SCC(=O)Nc2c(C(C)C)cccc2C(C)C)n1.

What is the InChIKey of 2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-N-[2,6-di(propan-2-yl)phenyl]acetamide?

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

What are the key properties of 2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-N-[2,6-di(propan-2-yl)phenyl]acetamide?

2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-N-[2,6-di(propan-2-yl)phenyl]acetamide has a molecular weight of 381.55 g/mol, XLogP of 5.55, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-N-[2,6-di(propan-2-yl)phenyl]acetamide is sourced from PubChem (CID 40552208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).