2-(1,3-benzothiazol-2-ylsulfanyl)-1-[4-[(2-phenylimidazol-1-yl)methyl]piperidin-1-yl]ethanone

C24H24N4OS2 — CID 90492933

About 2-(1,3-benzothiazol-2-ylsulfanyl)-1-[4-[(2-phenylimidazol-1-yl)methyl]piperidin-1-yl]ethanone

2-(1,3-benzothiazol-2-ylsulfanyl)-1-[4-[(2-phenylimidazol-1-yl)methyl]piperidin-1-yl]ethanone (PubChem CID 90492933) has the molecular formula C24H24N4OS2 and a molecular weight of 448.62 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-ylsulfanyl)-1-[4-[(2-phenylimidazol-1-yl)methyl]piperidin-1-yl]ethanone.

Molecular Properties

• Compound Name: 2-(1,3-benzothiazol-2-ylsulfanyl)-1-[4-[(2-phenylimidazol-1-yl)methyl]piperidin-1-yl]ethanone
• PubChem CID: 90492933
• Molecular Formula: C24H24N4OS2
• Molecular Weight: 448.62 g/mol
• Exact Mass: 448.14
• IUPAC Name: 2-(1,3-benzothiazol-2-ylsulfanyl)-1-[4-[(2-phenylimidazol-1-yl)methyl]piperidin-1-yl]ethanone
• SMILES: O=C(CSc1nc2ccccc2s1)N1CCC(Cn2ccnc2-c2ccccc2)CC1
• InChI: InChI=1S/C24H24N4OS2/c29-22(17-30-24-26-20-8-4-5-9-21(20)31-24)27-13-10-18(11-14-27)16-28-15-12-25-23(28)19-6-2-1-3-7-19/h1-9,12,15,18H,10-11,13-14,16-17H2
• InChIKey: NJDNJAHDDMNVTA-UHFFFAOYSA-N
• XLogP: 5.19
• TPSA: 51.02 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	448.62
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-ylsulfanyl)-1-[4-[(2-phenylimidazol-1-yl)methyl]piperidin-1-yl]ethanone?

The IUPAC name of 2-(1,3-benzothiazol-2-ylsulfanyl)-1-[4-[(2-phenylimidazol-1-yl)methyl]piperidin-1-yl]ethanone (CID 90492933) is 2-(1,3-benzothiazol-2-ylsulfanyl)-1-[4-[(2-phenylimidazol-1-yl)methyl]piperidin-1-yl]ethanone.

What is the SMILES notation for 2-(1,3-benzothiazol-2-ylsulfanyl)-1-[4-[(2-phenylimidazol-1-yl)methyl]piperidin-1-yl]ethanone?

The canonical SMILES for 2-(1,3-benzothiazol-2-ylsulfanyl)-1-[4-[(2-phenylimidazol-1-yl)methyl]piperidin-1-yl]ethanone is O=C(CSc1nc2ccccc2s1)N1CCC(Cn2ccnc2-c2ccccc2)CC1.

What is the InChIKey of 2-(1,3-benzothiazol-2-ylsulfanyl)-1-[4-[(2-phenylimidazol-1-yl)methyl]piperidin-1-yl]ethanone?

The InChIKey is NJDNJAHDDMNVTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4OS2/c29-22(17-30-24-26-20-8-4-5-9-21(20)31-24)27-13-10-18(11-14-27)16-28-15-12-25-23(28)19-6-2-1-3-7-19/h1-9,12,15,18H,10-11,13-14,16-17H2.

What are the key properties of 2-(1,3-benzothiazol-2-ylsulfanyl)-1-[4-[(2-phenylimidazol-1-yl)methyl]piperidin-1-yl]ethanone?

2-(1,3-benzothiazol-2-ylsulfanyl)-1-[4-[(2-phenylimidazol-1-yl)methyl]piperidin-1-yl]ethanone has a molecular weight of 448.62 g/mol, XLogP of 5.19, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1,3-benzothiazol-2-ylsulfanyl)-1-[4-[(2-phenylimidazol-1-yl)methyl]piperidin-1-yl]ethanone is sourced from PubChem (CID 90492933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).