N-[4-(1,3-benzothiazol-2-yl)phenyl]-2-[1-(4,6-dimethylpyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]acetamide

C26H24N6OS — CID 52572318

About N-[4-(1,3-benzothiazol-2-yl)phenyl]-2-[1-(4,6-dimethylpyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]acetamide

N-[4-(1,3-benzothiazol-2-yl)phenyl]-2-[1-(4,6-dimethylpyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]acetamide (PubChem CID 52572318) has the molecular formula C26H24N6OS and a molecular weight of 468.59 g/mol. Its IUPAC name is N-[4-(1,3-benzothiazol-2-yl)phenyl]-2-[1-(4,6-dimethylpyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]acetamide.

Molecular Properties

• Compound Name: N-[4-(1,3-benzothiazol-2-yl)phenyl]-2-[1-(4,6-dimethylpyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]acetamide
• PubChem CID: 52572318
• Molecular Formula: C26H24N6OS
• Molecular Weight: 468.59 g/mol
• Exact Mass: 468.17
• IUPAC Name: N-[4-(1,3-benzothiazol-2-yl)phenyl]-2-[1-(4,6-dimethylpyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]acetamide
• SMILES: Cc1cc(C)nc(-n2nc(C)c(CC(=O)Nc3ccc(-c4nc5ccccc5s4)cc3)c2C)n1
• InChI: InChI=1S/C26H24N6OS/c1-15-13-16(2)28-26(27-15)32-18(4)21(17(3)31-32)14-24(33)29-20-11-9-19(10-12-20)25-30-22-7-5-6-8-23(22)34-25/h5-13H,14H2,1-4H3,(H,29,33)
• InChIKey: LYZPHRHEUJOWRR-UHFFFAOYSA-N
• XLogP: 5.35
• TPSA: 85.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.59
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[4-(1,3-benzothiazol-2-yl)phenyl]-2-[1-(4,6-dimethylpyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]acetamide?

The IUPAC name of N-[4-(1,3-benzothiazol-2-yl)phenyl]-2-[1-(4,6-dimethylpyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]acetamide (CID 52572318) is N-[4-(1,3-benzothiazol-2-yl)phenyl]-2-[1-(4,6-dimethylpyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]acetamide.

What is the SMILES notation for N-[4-(1,3-benzothiazol-2-yl)phenyl]-2-[1-(4,6-dimethylpyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]acetamide?

The canonical SMILES for N-[4-(1,3-benzothiazol-2-yl)phenyl]-2-[1-(4,6-dimethylpyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]acetamide is Cc1cc(C)nc(-n2nc(C)c(CC(=O)Nc3ccc(-c4nc5ccccc5s4)cc3)c2C)n1.

What is the InChIKey of N-[4-(1,3-benzothiazol-2-yl)phenyl]-2-[1-(4,6-dimethylpyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]acetamide?

The InChIKey is LYZPHRHEUJOWRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N6OS/c1-15-13-16(2)28-26(27-15)32-18(4)21(17(3)31-32)14-24(33)29-20-11-9-19(10-12-20)25-30-22-7-5-6-8-23(22)34-25/h5-13H,14H2,1-4H3,(H,29,33).

What are the key properties of N-[4-(1,3-benzothiazol-2-yl)phenyl]-2-[1-(4,6-dimethylpyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]acetamide?

N-[4-(1,3-benzothiazol-2-yl)phenyl]-2-[1-(4,6-dimethylpyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]acetamide has a molecular weight of 468.59 g/mol, XLogP of 5.35, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(1,3-benzothiazol-2-yl)phenyl]-2-[1-(4,6-dimethylpyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]acetamide is sourced from PubChem (CID 52572318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).