2-(6-amino-3,5-dicyanopyridin-1-ium-2-yl)sulfanyl-N-[(1S)-2-methyl-1-(4-propan-2-ylphenyl)propyl]acetamide

C22H26N5OS+ — CID 8562294

About 2-(6-amino-3,5-dicyanopyridin-1-ium-2-yl)sulfanyl-N-[(1S)-2-methyl-1-(4-propan-2-ylphenyl)propyl]acetamide

2-(6-amino-3,5-dicyanopyridin-1-ium-2-yl)sulfanyl-N-[(1S)-2-methyl-1-(4-propan-2-ylphenyl)propyl]acetamide (PubChem CID 8562294) has the molecular formula C22H26N5OS+ and a molecular weight of 408.55 g/mol. Its IUPAC name is 2-(6-amino-3,5-dicyanopyridin-1-ium-2-yl)sulfanyl-N-[(1S)-2-methyl-1-(4-propan-2-ylphenyl)propyl]acetamide.

Molecular Properties

• Compound Name: 2-(6-amino-3,5-dicyanopyridin-1-ium-2-yl)sulfanyl-N-[(1S)-2-methyl-1-(4-propan-2-ylphenyl)propyl]acetamide
• PubChem CID: 8562294
• Molecular Formula: C22H26N5OS+
• Molecular Weight: 408.55 g/mol
• Exact Mass: 408.19
• IUPAC Name: 2-(6-amino-3,5-dicyanopyridin-1-ium-2-yl)sulfanyl-N-[(1S)-2-methyl-1-(4-propan-2-ylphenyl)propyl]acetamide
• SMILES: CC(C)c1ccc([C@@H](NC(=O)CSc2[nH+]c(N)c(C#N)cc2C#N)C(C)C)cc1
• InChI: InChI=1S/C22H25N5OS/c1-13(2)15-5-7-16(8-6-15)20(14(3)4)26-19(28)12-29-22-18(11-24)9-17(10-23)21(25)27-22/h5-9,13-14,20H,12H2,1-4H3,(H2,25,27)(H,26,28)/p+1/t20-/m0/s1
• InChIKey: VPTIIOJWZKMPIQ-FQEVSTJZSA-O
• XLogP: 3.56
• TPSA: 116.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	408.55
LogP ≤ 5	3.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-(6-amino-3,5-dicyanopyridin-1-ium-2-yl)sulfanyl-N-[(1S)-2-methyl-1-(4-propan-2-ylphenyl)propyl]acetamide?

The IUPAC name of 2-(6-amino-3,5-dicyanopyridin-1-ium-2-yl)sulfanyl-N-[(1S)-2-methyl-1-(4-propan-2-ylphenyl)propyl]acetamide (CID 8562294) is 2-(6-amino-3,5-dicyanopyridin-1-ium-2-yl)sulfanyl-N-[(1S)-2-methyl-1-(4-propan-2-ylphenyl)propyl]acetamide.

What is the SMILES notation for 2-(6-amino-3,5-dicyanopyridin-1-ium-2-yl)sulfanyl-N-[(1S)-2-methyl-1-(4-propan-2-ylphenyl)propyl]acetamide?

The canonical SMILES for 2-(6-amino-3,5-dicyanopyridin-1-ium-2-yl)sulfanyl-N-[(1S)-2-methyl-1-(4-propan-2-ylphenyl)propyl]acetamide is CC(C)c1ccc([C@@H](NC(=O)CSc2[nH+]c(N)c(C#N)cc2C#N)C(C)C)cc1.

What is the InChIKey of 2-(6-amino-3,5-dicyanopyridin-1-ium-2-yl)sulfanyl-N-[(1S)-2-methyl-1-(4-propan-2-ylphenyl)propyl]acetamide?

The InChIKey is VPTIIOJWZKMPIQ-FQEVSTJZSA-O. The full InChI is InChI=1S/C22H25N5OS/c1-13(2)15-5-7-16(8-6-15)20(14(3)4)26-19(28)12-29-22-18(11-24)9-17(10-23)21(25)27-22/h5-9,13-14,20H,12H2,1-4H3,(H2,25,27)(H,26,28)/p+1/t20-/m0/s1.

What are the key properties of 2-(6-amino-3,5-dicyanopyridin-1-ium-2-yl)sulfanyl-N-[(1S)-2-methyl-1-(4-propan-2-ylphenyl)propyl]acetamide?

2-(6-amino-3,5-dicyanopyridin-1-ium-2-yl)sulfanyl-N-[(1S)-2-methyl-1-(4-propan-2-ylphenyl)propyl]acetamide has a molecular weight of 408.55 g/mol, XLogP of 3.56, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(6-amino-3,5-dicyanopyridin-1-ium-2-yl)sulfanyl-N-[(1S)-2-methyl-1-(4-propan-2-ylphenyl)propyl]acetamide is sourced from PubChem (CID 8562294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).