1-[4-[4-[1-(6-methyl-1,3-benzothiazol-2-yl)piperidine-3-carbonyl]piperazin-1-yl]phenyl]ethanone

C26H30N4O2S — CID 90611813

About 1-[4-[4-[1-(6-methyl-1,3-benzothiazol-2-yl)piperidine-3-carbonyl]piperazin-1-yl]phenyl]ethanone

1-[4-[4-[1-(6-methyl-1,3-benzothiazol-2-yl)piperidine-3-carbonyl]piperazin-1-yl]phenyl]ethanone (PubChem CID 90611813) has the molecular formula C26H30N4O2S and a molecular weight of 462.62 g/mol. Its IUPAC name is 1-[4-[4-[1-(6-methyl-1,3-benzothiazol-2-yl)piperidine-3-carbonyl]piperazin-1-yl]phenyl]ethanone.

Molecular Properties

• Compound Name: 1-[4-[4-[1-(6-methyl-1,3-benzothiazol-2-yl)piperidine-3-carbonyl]piperazin-1-yl]phenyl]ethanone
• PubChem CID: 90611813
• Molecular Formula: C26H30N4O2S
• Molecular Weight: 462.62 g/mol
• Exact Mass: 462.21
• IUPAC Name: 1-[4-[4-[1-(6-methyl-1,3-benzothiazol-2-yl)piperidine-3-carbonyl]piperazin-1-yl]phenyl]ethanone
• SMILES: CC(=O)c1ccc(N2CCN(C(=O)C3CCCN(c4nc5ccc(C)cc5s4)C3)CC2)cc1
• InChI: InChI=1S/C26H30N4O2S/c1-18-5-10-23-24(16-18)33-26(27-23)30-11-3-4-21(17-30)25(32)29-14-12-28(13-15-29)22-8-6-20(7-9-22)19(2)31/h5-10,16,21H,3-4,11-15,17H2,1-2H3
• InChIKey: OFLFMVMCPUXJHO-UHFFFAOYSA-N
• XLogP: 4.37
• TPSA: 56.75 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	462.62
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[1-(6-methyl-1,3-benzothiazol-2-yl)piperidine-3-carbonyl]piperazin-1-yl]phenyl]ethanone?

The IUPAC name of 1-[4-[4-[1-(6-methyl-1,3-benzothiazol-2-yl)piperidine-3-carbonyl]piperazin-1-yl]phenyl]ethanone (CID 90611813) is 1-[4-[4-[1-(6-methyl-1,3-benzothiazol-2-yl)piperidine-3-carbonyl]piperazin-1-yl]phenyl]ethanone.

What is the SMILES notation for 1-[4-[4-[1-(6-methyl-1,3-benzothiazol-2-yl)piperidine-3-carbonyl]piperazin-1-yl]phenyl]ethanone?

The canonical SMILES for 1-[4-[4-[1-(6-methyl-1,3-benzothiazol-2-yl)piperidine-3-carbonyl]piperazin-1-yl]phenyl]ethanone is CC(=O)c1ccc(N2CCN(C(=O)C3CCCN(c4nc5ccc(C)cc5s4)C3)CC2)cc1.

What is the InChIKey of 1-[4-[4-[1-(6-methyl-1,3-benzothiazol-2-yl)piperidine-3-carbonyl]piperazin-1-yl]phenyl]ethanone?

The InChIKey is OFLFMVMCPUXJHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O2S/c1-18-5-10-23-24(16-18)33-26(27-23)30-11-3-4-21(17-30)25(32)29-14-12-28(13-15-29)22-8-6-20(7-9-22)19(2)31/h5-10,16,21H,3-4,11-15,17H2,1-2H3.

What are the key properties of 1-[4-[4-[1-(6-methyl-1,3-benzothiazol-2-yl)piperidine-3-carbonyl]piperazin-1-yl]phenyl]ethanone?

1-[4-[4-[1-(6-methyl-1,3-benzothiazol-2-yl)piperidine-3-carbonyl]piperazin-1-yl]phenyl]ethanone has a molecular weight of 462.62 g/mol, XLogP of 4.37, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-[1-(6-methyl-1,3-benzothiazol-2-yl)piperidine-3-carbonyl]piperazin-1-yl]phenyl]ethanone is sourced from PubChem (CID 90611813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).