(4-benzylpiperidin-1-yl)-[(3R)-1-(6-ethoxy-1,3-benzothiazol-2-yl)piperidin-3-yl]methanone

C27H33N3O2S — CID 92667758

About (4-benzylpiperidin-1-yl)-[(3R)-1-(6-ethoxy-1,3-benzothiazol-2-yl)piperidin-3-yl]methanone

(4-benzylpiperidin-1-yl)-[(3R)-1-(6-ethoxy-1,3-benzothiazol-2-yl)piperidin-3-yl]methanone (PubChem CID 92667758) has the molecular formula C27H33N3O2S and a molecular weight of 463.65 g/mol. Its IUPAC name is (4-benzylpiperidin-1-yl)-[(3R)-1-(6-ethoxy-1,3-benzothiazol-2-yl)piperidin-3-yl]methanone.

Molecular Properties

• Compound Name: (4-benzylpiperidin-1-yl)-[(3R)-1-(6-ethoxy-1,3-benzothiazol-2-yl)piperidin-3-yl]methanone
• PubChem CID: 92667758
• Molecular Formula: C27H33N3O2S
• Molecular Weight: 463.65 g/mol
• Exact Mass: 463.23
• IUPAC Name: (4-benzylpiperidin-1-yl)-[(3R)-1-(6-ethoxy-1,3-benzothiazol-2-yl)piperidin-3-yl]methanone
• SMILES: CCOc1ccc2nc(N3CCC[C@@H](C(=O)N4CCC(Cc5ccccc5)CC4)C3)sc2c1
• InChI: InChI=1S/C27H33N3O2S/c1-2-32-23-10-11-24-25(18-23)33-27(28-24)30-14-6-9-22(19-30)26(31)29-15-12-21(13-16-29)17-20-7-4-3-5-8-20/h3-5,7-8,10-11,18,21-22H,2,6,9,12-17,19H2,1H3/t22-/m1/s1
• InChIKey: LHIJBUCVUSFVBW-JOCHJYFZSA-N
• XLogP: 5.39
• TPSA: 45.67 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	463.65
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (4-benzylpiperidin-1-yl)-[(3R)-1-(6-ethoxy-1,3-benzothiazol-2-yl)piperidin-3-yl]methanone?

The IUPAC name of (4-benzylpiperidin-1-yl)-[(3R)-1-(6-ethoxy-1,3-benzothiazol-2-yl)piperidin-3-yl]methanone (CID 92667758) is (4-benzylpiperidin-1-yl)-[(3R)-1-(6-ethoxy-1,3-benzothiazol-2-yl)piperidin-3-yl]methanone.

What is the SMILES notation for (4-benzylpiperidin-1-yl)-[(3R)-1-(6-ethoxy-1,3-benzothiazol-2-yl)piperidin-3-yl]methanone?

The canonical SMILES for (4-benzylpiperidin-1-yl)-[(3R)-1-(6-ethoxy-1,3-benzothiazol-2-yl)piperidin-3-yl]methanone is CCOc1ccc2nc(N3CCC[C@@H](C(=O)N4CCC(Cc5ccccc5)CC4)C3)sc2c1.

What is the InChIKey of (4-benzylpiperidin-1-yl)-[(3R)-1-(6-ethoxy-1,3-benzothiazol-2-yl)piperidin-3-yl]methanone?

The InChIKey is LHIJBUCVUSFVBW-JOCHJYFZSA-N. The full InChI is InChI=1S/C27H33N3O2S/c1-2-32-23-10-11-24-25(18-23)33-27(28-24)30-14-6-9-22(19-30)26(31)29-15-12-21(13-16-29)17-20-7-4-3-5-8-20/h3-5,7-8,10-11,18,21-22H,2,6,9,12-17,19H2,1H3/t22-/m1/s1.

What are the key properties of (4-benzylpiperidin-1-yl)-[(3R)-1-(6-ethoxy-1,3-benzothiazol-2-yl)piperidin-3-yl]methanone?

(4-benzylpiperidin-1-yl)-[(3R)-1-(6-ethoxy-1,3-benzothiazol-2-yl)piperidin-3-yl]methanone has a molecular weight of 463.65 g/mol, XLogP of 5.39, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4-benzylpiperidin-1-yl)-[(3R)-1-(6-ethoxy-1,3-benzothiazol-2-yl)piperidin-3-yl]methanone is sourced from PubChem (CID 92667758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).