2-(4-hexylpiperazin-1-yl)-1-[4-[2-(6-pyrrolidin-1-yl-3-pyridinyl)-1,3-benzothiazol-6-yl]piperazin-1-yl]ethanone

C32H45N7OS — CID 177148864

About 2-(4-hexylpiperazin-1-yl)-1-[4-[2-(6-pyrrolidin-1-yl-3-pyridinyl)-1,3-benzothiazol-6-yl]piperazin-1-yl]ethanone

2-(4-hexylpiperazin-1-yl)-1-[4-[2-(6-pyrrolidin-1-yl-3-pyridinyl)-1,3-benzothiazol-6-yl]piperazin-1-yl]ethanone (PubChem CID 177148864) has the molecular formula C32H45N7OS and a molecular weight of 575.83 g/mol. Its IUPAC name is 2-(4-hexylpiperazin-1-yl)-1-[4-[2-(6-pyrrolidin-1-yl-3-pyridinyl)-1,3-benzothiazol-6-yl]piperazin-1-yl]ethanone.

Molecular Properties

• Compound Name: 2-(4-hexylpiperazin-1-yl)-1-[4-[2-(6-pyrrolidin-1-yl-3-pyridinyl)-1,3-benzothiazol-6-yl]piperazin-1-yl]ethanone
• PubChem CID: 177148864
• Molecular Formula: C32H45N7OS
• Molecular Weight: 575.83 g/mol
• Exact Mass: 575.34
• IUPAC Name: 2-(4-hexylpiperazin-1-yl)-1-[4-[2-(6-pyrrolidin-1-yl-3-pyridinyl)-1,3-benzothiazol-6-yl]piperazin-1-yl]ethanone
• SMILES: CCCCCCN1CCN(CC(=O)N2CCN(c3ccc4nc(-c5ccc(N6CCCC6)nc5)sc4c3)CC2)CC1
• InChI: InChI=1S/C32H45N7OS/c1-2-3-4-5-12-35-15-17-36(18-16-35)25-31(40)39-21-19-37(20-22-39)27-9-10-28-29(23-27)41-32(34-28)26-8-11-30(33-24-26)38-13-6-7-14-38/h8-11,23-24H,2-7,12-22,25H2,1H3
• InChIKey: OTAGOKFKDZKIJO-UHFFFAOYSA-N
• XLogP: 4.80
• TPSA: 59.05 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	575.83
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(4-hexylpiperazin-1-yl)-1-[4-[2-(6-pyrrolidin-1-yl-3-pyridinyl)-1,3-benzothiazol-6-yl]piperazin-1-yl]ethanone?

The IUPAC name of 2-(4-hexylpiperazin-1-yl)-1-[4-[2-(6-pyrrolidin-1-yl-3-pyridinyl)-1,3-benzothiazol-6-yl]piperazin-1-yl]ethanone (CID 177148864) is 2-(4-hexylpiperazin-1-yl)-1-[4-[2-(6-pyrrolidin-1-yl-3-pyridinyl)-1,3-benzothiazol-6-yl]piperazin-1-yl]ethanone.

What is the SMILES notation for 2-(4-hexylpiperazin-1-yl)-1-[4-[2-(6-pyrrolidin-1-yl-3-pyridinyl)-1,3-benzothiazol-6-yl]piperazin-1-yl]ethanone?

The canonical SMILES for 2-(4-hexylpiperazin-1-yl)-1-[4-[2-(6-pyrrolidin-1-yl-3-pyridinyl)-1,3-benzothiazol-6-yl]piperazin-1-yl]ethanone is CCCCCCN1CCN(CC(=O)N2CCN(c3ccc4nc(-c5ccc(N6CCCC6)nc5)sc4c3)CC2)CC1.

What is the InChIKey of 2-(4-hexylpiperazin-1-yl)-1-[4-[2-(6-pyrrolidin-1-yl-3-pyridinyl)-1,3-benzothiazol-6-yl]piperazin-1-yl]ethanone?

The InChIKey is OTAGOKFKDZKIJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H45N7OS/c1-2-3-4-5-12-35-15-17-36(18-16-35)25-31(40)39-21-19-37(20-22-39)27-9-10-28-29(23-27)41-32(34-28)26-8-11-30(33-24-26)38-13-6-7-14-38/h8-11,23-24H,2-7,12-22,25H2,1H3.

What are the key properties of 2-(4-hexylpiperazin-1-yl)-1-[4-[2-(6-pyrrolidin-1-yl-3-pyridinyl)-1,3-benzothiazol-6-yl]piperazin-1-yl]ethanone?

2-(4-hexylpiperazin-1-yl)-1-[4-[2-(6-pyrrolidin-1-yl-3-pyridinyl)-1,3-benzothiazol-6-yl]piperazin-1-yl]ethanone has a molecular weight of 575.83 g/mol, XLogP of 4.80, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-hexylpiperazin-1-yl)-1-[4-[2-(6-pyrrolidin-1-yl-3-pyridinyl)-1,3-benzothiazol-6-yl]piperazin-1-yl]ethanone is sourced from PubChem (CID 177148864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).