1-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]ethanone

C23H24N4OS2 — CID 41169004

About 1-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]ethanone

1-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]ethanone (PubChem CID 41169004) has the molecular formula C23H24N4OS2 and a molecular weight of 436.61 g/mol. Its IUPAC name is 1-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]ethanone
• PubChem CID: 41169004
• Molecular Formula: C23H24N4OS2
• Molecular Weight: 436.61 g/mol
• Exact Mass: 436.14
• IUPAC Name: 1-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]ethanone
• SMILES: CSCc1nc2ccccc2n1CC(=O)N1CCCC[C@H]1c1nc2ccccc2s1
• InChI: InChI=1S/C23H24N4OS2/c1-29-15-21-24-16-8-2-4-10-18(16)27(21)14-22(28)26-13-7-6-11-19(26)23-25-17-9-3-5-12-20(17)30-23/h2-5,8-10,12,19H,6-7,11,13-15H2,1H3/t19-/m0/s1
• InChIKey: RDSQUHZBIDDIHT-IBGZPJMESA-N
• XLogP: 5.26
• TPSA: 51.02 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	436.61
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 1-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]ethanone (CID 41169004) is 1-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]ethanone.

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

The canonical SMILES for 1-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]ethanone is CSCc1nc2ccccc2n1CC(=O)N1CCCC[C@H]1c1nc2ccccc2s1.

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

The InChIKey is RDSQUHZBIDDIHT-IBGZPJMESA-N. The full InChI is InChI=1S/C23H24N4OS2/c1-29-15-21-24-16-8-2-4-10-18(16)27(21)14-22(28)26-13-7-6-11-19(26)23-25-17-9-3-5-12-20(17)30-23/h2-5,8-10,12,19H,6-7,11,13-15H2,1H3/t19-/m0/s1.

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

1-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]ethanone has a molecular weight of 436.61 g/mol, XLogP of 5.26, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]ethanone is sourced from PubChem (CID 41169004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).