2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)acetamide

C19H18N4O2S2 — CID 1164426

About 2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)acetamide

2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)acetamide (PubChem CID 1164426) has the molecular formula C19H18N4O2S2 and a molecular weight of 398.51 g/mol. Its IUPAC name is 2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)acetamide.

Molecular Properties

• Compound Name: 2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)acetamide
• PubChem CID: 1164426
• Molecular Formula: C19H18N4O2S2
• Molecular Weight: 398.51 g/mol
• Exact Mass: 398.09
• IUPAC Name: 2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)acetamide
• SMILES: CCOc1ccc2nc(NC(=O)CSc3nc(C)cc(C)c3C#N)sc2c1
• InChI: InChI=1S/C19H18N4O2S2/c1-4-25-13-5-6-15-16(8-13)27-19(22-15)23-17(24)10-26-18-14(9-20)11(2)7-12(3)21-18/h5-8H,4,10H2,1-3H3,(H,22,23,24)
• InChIKey: HJJCFXGZSMUQOU-UHFFFAOYSA-N
• XLogP: 4.31
• TPSA: 87.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	398.51
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)acetamide?

The IUPAC name of 2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)acetamide (CID 1164426) is 2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)acetamide.

What is the SMILES notation for 2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)acetamide?

The canonical SMILES for 2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)acetamide is CCOc1ccc2nc(NC(=O)CSc3nc(C)cc(C)c3C#N)sc2c1.

What is the InChIKey of 2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)acetamide?

The InChIKey is HJJCFXGZSMUQOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O2S2/c1-4-25-13-5-6-15-16(8-13)27-19(22-15)23-17(24)10-26-18-14(9-20)11(2)7-12(3)21-18/h5-8H,4,10H2,1-3H3,(H,22,23,24).

What are the key properties of 2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)acetamide?

2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)acetamide has a molecular weight of 398.51 g/mol, XLogP of 4.31, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)acetamide is sourced from PubChem (CID 1164426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).