N-[6-(2-heptan-3-ylpyrimidin-4-yl)-1,3-benzothiazol-2-yl]acetamide;1-propoxypropane

C26H38N4O2S — CID 143757655

About N-[6-(2-heptan-3-ylpyrimidin-4-yl)-1,3-benzothiazol-2-yl]acetamide;1-propoxypropane

N-[6-(2-heptan-3-ylpyrimidin-4-yl)-1,3-benzothiazol-2-yl]acetamide;1-propoxypropane (PubChem CID 143757655) has the molecular formula C26H38N4O2S and a molecular weight of 470.68 g/mol. Its IUPAC name is N-[6-(2-heptan-3-ylpyrimidin-4-yl)-1,3-benzothiazol-2-yl]acetamide;1-propoxypropane.

Molecular Properties

• Compound Name: N-[6-(2-heptan-3-ylpyrimidin-4-yl)-1,3-benzothiazol-2-yl]acetamide;1-propoxypropane
• PubChem CID: 143757655
• Molecular Formula: C26H38N4O2S
• Molecular Weight: 470.68 g/mol
• Exact Mass: 470.27
• IUPAC Name: N-[6-(2-heptan-3-ylpyrimidin-4-yl)-1,3-benzothiazol-2-yl]acetamide;1-propoxypropane
• SMILES: CCCCC(CC)c1nccc(-c2ccc3nc(NC(C)=O)sc3c2)n1.CCCOCCC
• InChI: InChI=1S/C20H24N4OS.C6H14O/c1-4-6-7-14(5-2)19-21-11-10-16(23-19)15-8-9-17-18(12-15)26-20(24-17)22-13(3)25;1-3-5-7-6-4-2/h8-12,14H,4-7H2,1-3H3,(H,22,24,25);3-6H2,1-2H3
• InChIKey: QSOVWTLXXTXUQE-UHFFFAOYSA-N
• XLogP: 7.22
• TPSA: 77.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	470.68
LogP ≤ 5	7.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[6-(2-heptan-3-ylpyrimidin-4-yl)-1,3-benzothiazol-2-yl]acetamide;1-propoxypropane?

The IUPAC name of N-[6-(2-heptan-3-ylpyrimidin-4-yl)-1,3-benzothiazol-2-yl]acetamide;1-propoxypropane (CID 143757655) is N-[6-(2-heptan-3-ylpyrimidin-4-yl)-1,3-benzothiazol-2-yl]acetamide;1-propoxypropane.

What is the SMILES notation for N-[6-(2-heptan-3-ylpyrimidin-4-yl)-1,3-benzothiazol-2-yl]acetamide;1-propoxypropane?

The canonical SMILES for N-[6-(2-heptan-3-ylpyrimidin-4-yl)-1,3-benzothiazol-2-yl]acetamide;1-propoxypropane is CCCCC(CC)c1nccc(-c2ccc3nc(NC(C)=O)sc3c2)n1.CCCOCCC.

What is the InChIKey of N-[6-(2-heptan-3-ylpyrimidin-4-yl)-1,3-benzothiazol-2-yl]acetamide;1-propoxypropane?

The InChIKey is QSOVWTLXXTXUQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4OS.C6H14O/c1-4-6-7-14(5-2)19-21-11-10-16(23-19)15-8-9-17-18(12-15)26-20(24-17)22-13(3)25;1-3-5-7-6-4-2/h8-12,14H,4-7H2,1-3H3,(H,22,24,25);3-6H2,1-2H3.

What are the key properties of N-[6-(2-heptan-3-ylpyrimidin-4-yl)-1,3-benzothiazol-2-yl]acetamide;1-propoxypropane?

N-[6-(2-heptan-3-ylpyrimidin-4-yl)-1,3-benzothiazol-2-yl]acetamide;1-propoxypropane has a molecular weight of 470.68 g/mol, XLogP of 7.22, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-(2-heptan-3-ylpyrimidin-4-yl)-1,3-benzothiazol-2-yl]acetamide;1-propoxypropane is sourced from PubChem (CID 143757655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).