1-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]ethanone

C22H22N4O2S2 — CID 25345573

About 1-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]ethanone

1-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]ethanone (PubChem CID 25345573) has the molecular formula C22H22N4O2S2 and a molecular weight of 438.58 g/mol. Its IUPAC name is 1-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]ethanone.

Molecular Properties

• Compound Name: 1-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]ethanone
• PubChem CID: 25345573
• Molecular Formula: C22H22N4O2S2
• Molecular Weight: 438.58 g/mol
• Exact Mass: 438.12
• IUPAC Name: 1-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]ethanone
• SMILES: COc1ccc2nc(SCC(=O)N3CCC[C@H](c4nc5ccccc5s4)C3)[nH]c2c1
• InChI: InChI=1S/C22H22N4O2S2/c1-28-15-8-9-16-18(11-15)25-22(24-16)29-13-20(27)26-10-4-5-14(12-26)21-23-17-6-2-3-7-19(17)30-21/h2-3,6-9,11,14H,4-5,10,12-13H2,1H3,(H,24,25)/t14-/m0/s1
• InChIKey: SLZDJEUTATYFOY-AWEZNQCLSA-N
• XLogP: 4.68
• TPSA: 71.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	438.58
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	1
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-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]ethanone?

The IUPAC name of 1-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]ethanone (CID 25345573) is 1-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]ethanone.

What is the SMILES notation for 1-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]ethanone?

The canonical SMILES for 1-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]ethanone is COc1ccc2nc(SCC(=O)N3CCC[C@H](c4nc5ccccc5s4)C3)[nH]c2c1.

What is the InChIKey of 1-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]ethanone?

The InChIKey is SLZDJEUTATYFOY-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H22N4O2S2/c1-28-15-8-9-16-18(11-15)25-22(24-16)29-13-20(27)26-10-4-5-14(12-26)21-23-17-6-2-3-7-19(17)30-21/h2-3,6-9,11,14H,4-5,10,12-13H2,1H3,(H,24,25)/t14-/m0/s1.

What are the key properties of 1-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]ethanone?

1-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]ethanone has a molecular weight of 438.58 g/mol, XLogP of 4.68, 5 rotatable bonds, 1 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-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]ethanone is sourced from PubChem (CID 25345573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).