1-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(4-pyridin-2-ylpiperazin-1-yl)ethanone

C23H27N5OS — CID 8616526

About 1-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(4-pyridin-2-ylpiperazin-1-yl)ethanone

1-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(4-pyridin-2-ylpiperazin-1-yl)ethanone (PubChem CID 8616526) has the molecular formula C23H27N5OS and a molecular weight of 421.57 g/mol. Its IUPAC name is 1-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(4-pyridin-2-ylpiperazin-1-yl)ethanone.

Molecular Properties

• Compound Name: 1-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(4-pyridin-2-ylpiperazin-1-yl)ethanone
• PubChem CID: 8616526
• Molecular Formula: C23H27N5OS
• Molecular Weight: 421.57 g/mol
• Exact Mass: 421.19
• IUPAC Name: 1-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(4-pyridin-2-ylpiperazin-1-yl)ethanone
• SMILES: O=C(CN1CCN(c2ccccn2)CC1)N1CCC[C@H](c2nc3ccccc3s2)C1
• InChI: InChI=1S/C23H27N5OS/c29-22(17-26-12-14-27(15-13-26)21-9-3-4-10-24-21)28-11-5-6-18(16-28)23-25-19-7-1-2-8-20(19)30-23/h1-4,7-10,18H,5-6,11-17H2/t18-/m0/s1
• InChIKey: LAZPOWXGKOCPOC-SFHVURJKSA-N
• XLogP: 3.22
• TPSA: 52.57 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	421.57
LogP ≤ 5	3.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(4-pyridin-2-ylpiperazin-1-yl)ethanone?

The IUPAC name of 1-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(4-pyridin-2-ylpiperazin-1-yl)ethanone (CID 8616526) is 1-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(4-pyridin-2-ylpiperazin-1-yl)ethanone.

What is the SMILES notation for 1-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(4-pyridin-2-ylpiperazin-1-yl)ethanone?

The canonical SMILES for 1-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(4-pyridin-2-ylpiperazin-1-yl)ethanone is O=C(CN1CCN(c2ccccn2)CC1)N1CCC[C@H](c2nc3ccccc3s2)C1.

What is the InChIKey of 1-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(4-pyridin-2-ylpiperazin-1-yl)ethanone?

The InChIKey is LAZPOWXGKOCPOC-SFHVURJKSA-N. The full InChI is InChI=1S/C23H27N5OS/c29-22(17-26-12-14-27(15-13-26)21-9-3-4-10-24-21)28-11-5-6-18(16-28)23-25-19-7-1-2-8-20(19)30-23/h1-4,7-10,18H,5-6,11-17H2/t18-/m0/s1.

What are the key properties of 1-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(4-pyridin-2-ylpiperazin-1-yl)ethanone?

1-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(4-pyridin-2-ylpiperazin-1-yl)ethanone has a molecular weight of 421.57 g/mol, XLogP of 3.22, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(4-pyridin-2-ylpiperazin-1-yl)ethanone is sourced from PubChem (CID 8616526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).