2-[(3-cyano-4,5,6-trimethyl-2-pyridinyl)sulfanyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)butanamide

C22H24N4O2S2 — CID 23830338

About 2-[(3-cyano-4,5,6-trimethyl-2-pyridinyl)sulfanyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)butanamide

2-[(3-cyano-4,5,6-trimethyl-2-pyridinyl)sulfanyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)butanamide (PubChem CID 23830338) has the molecular formula C22H24N4O2S2 and a molecular weight of 440.59 g/mol. Its IUPAC name is 2-[(3-cyano-4,5,6-trimethyl-2-pyridinyl)sulfanyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)butanamide.

Molecular Properties

• Compound Name: 2-[(3-cyano-4,5,6-trimethyl-2-pyridinyl)sulfanyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)butanamide
• PubChem CID: 23830338
• Molecular Formula: C22H24N4O2S2
• Molecular Weight: 440.59 g/mol
• Exact Mass: 440.13
• IUPAC Name: 2-[(3-cyano-4,5,6-trimethyl-2-pyridinyl)sulfanyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)butanamide
• SMILES: CCOc1ccc2nc(NC(=O)C(CC)Sc3nc(C)c(C)c(C)c3C#N)sc2c1
• InChI: InChI=1S/C22H24N4O2S2/c1-6-18(29-21-16(11-23)13(4)12(3)14(5)24-21)20(27)26-22-25-17-9-8-15(28-7-2)10-19(17)30-22/h8-10,18H,6-7H2,1-5H3,(H,25,26,27)
• InChIKey: HUQNBOAJFZFSQB-UHFFFAOYSA-N
• XLogP: 5.40
• TPSA: 87.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	440.59
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[(3-cyano-4,5,6-trimethyl-2-pyridinyl)sulfanyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)butanamide?

The IUPAC name of 2-[(3-cyano-4,5,6-trimethyl-2-pyridinyl)sulfanyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)butanamide (CID 23830338) is 2-[(3-cyano-4,5,6-trimethyl-2-pyridinyl)sulfanyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)butanamide.

What is the SMILES notation for 2-[(3-cyano-4,5,6-trimethyl-2-pyridinyl)sulfanyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)butanamide?

The canonical SMILES for 2-[(3-cyano-4,5,6-trimethyl-2-pyridinyl)sulfanyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)butanamide is CCOc1ccc2nc(NC(=O)C(CC)Sc3nc(C)c(C)c(C)c3C#N)sc2c1.

What is the InChIKey of 2-[(3-cyano-4,5,6-trimethyl-2-pyridinyl)sulfanyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)butanamide?

The InChIKey is HUQNBOAJFZFSQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O2S2/c1-6-18(29-21-16(11-23)13(4)12(3)14(5)24-21)20(27)26-22-25-17-9-8-15(28-7-2)10-19(17)30-22/h8-10,18H,6-7H2,1-5H3,(H,25,26,27).

What are the key properties of 2-[(3-cyano-4,5,6-trimethyl-2-pyridinyl)sulfanyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)butanamide?

2-[(3-cyano-4,5,6-trimethyl-2-pyridinyl)sulfanyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)butanamide has a molecular weight of 440.59 g/mol, XLogP of 5.40, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3-cyano-4,5,6-trimethyl-2-pyridinyl)sulfanyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)butanamide is sourced from PubChem (CID 23830338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).