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

C23H28N6OS — CID 86884571

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

[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]-[4-(2,6-dimethylpyrimidin-4-yl)piperazin-1-yl]methanone (PubChem CID 86884571) has the molecular formula C23H28N6OS and a molecular weight of 436.59 g/mol. Its IUPAC name is [1-(1,3-benzothiazol-2-yl)piperidin-4-yl]-[4-(2,6-dimethylpyrimidin-4-yl)piperazin-1-yl]methanone.

Molecular Properties

• Compound Name: [1-(1,3-benzothiazol-2-yl)piperidin-4-yl]-[4-(2,6-dimethylpyrimidin-4-yl)piperazin-1-yl]methanone
• PubChem CID: 86884571
• Molecular Formula: C23H28N6OS
• Molecular Weight: 436.59 g/mol
• Exact Mass: 436.20
• IUPAC Name: [1-(1,3-benzothiazol-2-yl)piperidin-4-yl]-[4-(2,6-dimethylpyrimidin-4-yl)piperazin-1-yl]methanone
• SMILES: Cc1cc(N2CCN(C(=O)C3CCN(c4nc5ccccc5s4)CC3)CC2)nc(C)n1
• InChI: InChI=1S/C23H28N6OS/c1-16-15-21(25-17(2)24-16)27-11-13-28(14-12-27)22(30)18-7-9-29(10-8-18)23-26-19-5-3-4-6-20(19)31-23/h3-6,15,18H,7-14H2,1-2H3
• InChIKey: BSBLXBBLXTYSMN-UHFFFAOYSA-N
• XLogP: 3.27
• TPSA: 65.46 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	436.59
LogP ≤ 5	3.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of [1-(1,3-benzothiazol-2-yl)piperidin-4-yl]-[4-(2,6-dimethylpyrimidin-4-yl)piperazin-1-yl]methanone (CID 86884571) is [1-(1,3-benzothiazol-2-yl)piperidin-4-yl]-[4-(2,6-dimethylpyrimidin-4-yl)piperazin-1-yl]methanone.

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

The canonical SMILES for [1-(1,3-benzothiazol-2-yl)piperidin-4-yl]-[4-(2,6-dimethylpyrimidin-4-yl)piperazin-1-yl]methanone is Cc1cc(N2CCN(C(=O)C3CCN(c4nc5ccccc5s4)CC3)CC2)nc(C)n1.

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

The InChIKey is BSBLXBBLXTYSMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N6OS/c1-16-15-21(25-17(2)24-16)27-11-13-28(14-12-27)22(30)18-7-9-29(10-8-18)23-26-19-5-3-4-6-20(19)31-23/h3-6,15,18H,7-14H2,1-2H3.

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

[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]-[4-(2,6-dimethylpyrimidin-4-yl)piperazin-1-yl]methanone has a molecular weight of 436.59 g/mol, XLogP of 3.27, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [1-(1,3-benzothiazol-2-yl)piperidin-4-yl]-[4-(2,6-dimethylpyrimidin-4-yl)piperazin-1-yl]methanone is sourced from PubChem (CID 86884571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).