1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-[(5S,7R)-3-hydroxy-1-adamantyl]ethanone

C24H30N2O2S — CID 9152782

About 1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-[(5S,7R)-3-hydroxy-1-adamantyl]ethanone

1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-[(5S,7R)-3-hydroxy-1-adamantyl]ethanone (PubChem CID 9152782) has the molecular formula C24H30N2O2S and a molecular weight of 410.58 g/mol. Its IUPAC name is 1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-[(5S,7R)-3-hydroxy-1-adamantyl]ethanone.

Molecular Properties

• Compound Name: 1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-[(5S,7R)-3-hydroxy-1-adamantyl]ethanone
• PubChem CID: 9152782
• Molecular Formula: C24H30N2O2S
• Molecular Weight: 410.58 g/mol
• Exact Mass: 410.20
• IUPAC Name: 1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-[(5S,7R)-3-hydroxy-1-adamantyl]ethanone
• SMILES: O=C(CC12C[C@@H]3C[C@@H](CC(O)(C3)C1)C2)N1CCC(c2nc3ccccc3s2)CC1
• InChI: InChI=1S/C24H30N2O2S/c27-21(14-23-10-16-9-17(11-23)13-24(28,12-16)15-23)26-7-5-18(6-8-26)22-25-19-3-1-2-4-20(19)29-22/h1-4,16-18,28H,5-15H2/t16-,17+,23?,24?
• InChIKey: GZQXGJGSAAOWLZ-UPFYTXMWSA-N
• XLogP: 4.72
• TPSA: 53.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	410.58
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-[(5S,7R)-3-hydroxy-1-adamantyl]ethanone?

The IUPAC name of 1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-[(5S,7R)-3-hydroxy-1-adamantyl]ethanone (CID 9152782) is 1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-[(5S,7R)-3-hydroxy-1-adamantyl]ethanone.

What is the SMILES notation for 1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-[(5S,7R)-3-hydroxy-1-adamantyl]ethanone?

The canonical SMILES for 1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-[(5S,7R)-3-hydroxy-1-adamantyl]ethanone is O=C(CC12C[C@@H]3C[C@@H](CC(O)(C3)C1)C2)N1CCC(c2nc3ccccc3s2)CC1.

What is the InChIKey of 1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-[(5S,7R)-3-hydroxy-1-adamantyl]ethanone?

The InChIKey is GZQXGJGSAAOWLZ-UPFYTXMWSA-N. The full InChI is InChI=1S/C24H30N2O2S/c27-21(14-23-10-16-9-17(11-23)13-24(28,12-16)15-23)26-7-5-18(6-8-26)22-25-19-3-1-2-4-20(19)29-22/h1-4,16-18,28H,5-15H2/t16-,17+,23?,24?.

What are the key properties of 1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-[(5S,7R)-3-hydroxy-1-adamantyl]ethanone?

1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-[(5S,7R)-3-hydroxy-1-adamantyl]ethanone has a molecular weight of 410.58 g/mol, XLogP of 4.72, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-[(5S,7R)-3-hydroxy-1-adamantyl]ethanone is sourced from PubChem (CID 9152782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).