1,3-benzothiazol-6-yl-[4-(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)piperazin-1-yl]methanone

C22H26N6OS — CID 122333254

About 1,3-benzothiazol-6-yl-[4-(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)piperazin-1-yl]methanone

1,3-benzothiazol-6-yl-[4-(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)piperazin-1-yl]methanone (PubChem CID 122333254) has the molecular formula C22H26N6OS and a molecular weight of 422.56 g/mol. Its IUPAC name is 1,3-benzothiazol-6-yl-[4-(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)piperazin-1-yl]methanone.

Molecular Properties

• Compound Name: 1,3-benzothiazol-6-yl-[4-(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)piperazin-1-yl]methanone
• PubChem CID: 122333254
• Molecular Formula: C22H26N6OS
• Molecular Weight: 422.56 g/mol
• Exact Mass: 422.19
• IUPAC Name: 1,3-benzothiazol-6-yl-[4-(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)piperazin-1-yl]methanone
• SMILES: Cc1cc(N2CCCCC2)nc(N2CCN(C(=O)c3ccc4ncsc4c3)CC2)n1
• InChI: InChI=1S/C22H26N6OS/c1-16-13-20(26-7-3-2-4-8-26)25-22(24-16)28-11-9-27(10-12-28)21(29)17-5-6-18-19(14-17)30-15-23-18/h5-6,13-15H,2-4,7-12H2,1H3
• InChIKey: MJHIXTYAQYFPNI-UHFFFAOYSA-N
• XLogP: 3.35
• TPSA: 65.46 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	422.56
LogP ≤ 5	3.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1,3-benzothiazol-6-yl-[4-(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)piperazin-1-yl]methanone?

The IUPAC name of 1,3-benzothiazol-6-yl-[4-(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)piperazin-1-yl]methanone (CID 122333254) is 1,3-benzothiazol-6-yl-[4-(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)piperazin-1-yl]methanone.

What is the SMILES notation for 1,3-benzothiazol-6-yl-[4-(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)piperazin-1-yl]methanone?

The canonical SMILES for 1,3-benzothiazol-6-yl-[4-(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)piperazin-1-yl]methanone is Cc1cc(N2CCCCC2)nc(N2CCN(C(=O)c3ccc4ncsc4c3)CC2)n1.

What is the InChIKey of 1,3-benzothiazol-6-yl-[4-(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)piperazin-1-yl]methanone?

The InChIKey is MJHIXTYAQYFPNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N6OS/c1-16-13-20(26-7-3-2-4-8-26)25-22(24-16)28-11-9-27(10-12-28)21(29)17-5-6-18-19(14-17)30-15-23-18/h5-6,13-15H,2-4,7-12H2,1H3.

What are the key properties of 1,3-benzothiazol-6-yl-[4-(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)piperazin-1-yl]methanone?

1,3-benzothiazol-6-yl-[4-(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)piperazin-1-yl]methanone has a molecular weight of 422.56 g/mol, XLogP of 3.35, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3-benzothiazol-6-yl-[4-(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)piperazin-1-yl]methanone is sourced from PubChem (CID 122333254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).