5-methoxy-3-[2-oxo-2-[4-[1-(2-thiophen-3-ylethyl)imidazol-2-yl]piperidin-1-yl]ethyl]-2,3-dihydroinden-1-one

C26H29N3O3S — CID 3860287

About 5-methoxy-3-[2-oxo-2-[4-[1-(2-thiophen-3-ylethyl)imidazol-2-yl]piperidin-1-yl]ethyl]-2,3-dihydroinden-1-one

5-methoxy-3-[2-oxo-2-[4-[1-(2-thiophen-3-ylethyl)imidazol-2-yl]piperidin-1-yl]ethyl]-2,3-dihydroinden-1-one (PubChem CID 3860287) has the molecular formula C26H29N3O3S and a molecular weight of 463.60 g/mol. Its IUPAC name is 5-methoxy-3-[2-oxo-2-[4-[1-(2-thiophen-3-ylethyl)imidazol-2-yl]piperidin-1-yl]ethyl]-2,3-dihydroinden-1-one.

Molecular Properties

• Compound Name: 5-methoxy-3-[2-oxo-2-[4-[1-(2-thiophen-3-ylethyl)imidazol-2-yl]piperidin-1-yl]ethyl]-2,3-dihydroinden-1-one
• PubChem CID: 3860287
• Molecular Formula: C26H29N3O3S
• Molecular Weight: 463.60 g/mol
• Exact Mass: 463.19
• IUPAC Name: 5-methoxy-3-[2-oxo-2-[4-[1-(2-thiophen-3-ylethyl)imidazol-2-yl]piperidin-1-yl]ethyl]-2,3-dihydroinden-1-one
• SMILES: COc1ccc2c(c1)C(CC(=O)N1CCC(c3nccn3CCc3ccsc3)CC1)CC2=O
• InChI: InChI=1S/C26H29N3O3S/c1-32-21-2-3-22-23(16-21)20(14-24(22)30)15-25(31)28-10-5-19(6-11-28)26-27-8-12-29(26)9-4-18-7-13-33-17-18/h2-3,7-8,12-13,16-17,19-20H,4-6,9-11,14-15H2,1H3
• InChIKey: PLRRCBGTRRYAJZ-UHFFFAOYSA-N
• XLogP: 4.66
• TPSA: 64.43 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	463.60
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-methoxy-3-[2-oxo-2-[4-[1-(2-thiophen-3-ylethyl)imidazol-2-yl]piperidin-1-yl]ethyl]-2,3-dihydroinden-1-one?

The IUPAC name of 5-methoxy-3-[2-oxo-2-[4-[1-(2-thiophen-3-ylethyl)imidazol-2-yl]piperidin-1-yl]ethyl]-2,3-dihydroinden-1-one (CID 3860287) is 5-methoxy-3-[2-oxo-2-[4-[1-(2-thiophen-3-ylethyl)imidazol-2-yl]piperidin-1-yl]ethyl]-2,3-dihydroinden-1-one.

What is the SMILES notation for 5-methoxy-3-[2-oxo-2-[4-[1-(2-thiophen-3-ylethyl)imidazol-2-yl]piperidin-1-yl]ethyl]-2,3-dihydroinden-1-one?

The canonical SMILES for 5-methoxy-3-[2-oxo-2-[4-[1-(2-thiophen-3-ylethyl)imidazol-2-yl]piperidin-1-yl]ethyl]-2,3-dihydroinden-1-one is COc1ccc2c(c1)C(CC(=O)N1CCC(c3nccn3CCc3ccsc3)CC1)CC2=O.

What is the InChIKey of 5-methoxy-3-[2-oxo-2-[4-[1-(2-thiophen-3-ylethyl)imidazol-2-yl]piperidin-1-yl]ethyl]-2,3-dihydroinden-1-one?

The InChIKey is PLRRCBGTRRYAJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O3S/c1-32-21-2-3-22-23(16-21)20(14-24(22)30)15-25(31)28-10-5-19(6-11-28)26-27-8-12-29(26)9-4-18-7-13-33-17-18/h2-3,7-8,12-13,16-17,19-20H,4-6,9-11,14-15H2,1H3.

What are the key properties of 5-methoxy-3-[2-oxo-2-[4-[1-(2-thiophen-3-ylethyl)imidazol-2-yl]piperidin-1-yl]ethyl]-2,3-dihydroinden-1-one?

5-methoxy-3-[2-oxo-2-[4-[1-(2-thiophen-3-ylethyl)imidazol-2-yl]piperidin-1-yl]ethyl]-2,3-dihydroinden-1-one has a molecular weight of 463.60 g/mol, XLogP of 4.66, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-methoxy-3-[2-oxo-2-[4-[1-(2-thiophen-3-ylethyl)imidazol-2-yl]piperidin-1-yl]ethyl]-2,3-dihydroinden-1-one is sourced from PubChem (CID 3860287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).