1-[3-oxo-6-[(4-thiophen-2-ylpiperidin-1-yl)methyl]-1H-isoindol-2-yl]-1,3-diazinane-2,4-dione

C22H24N4O3S — CID 172611128

About 1-[3-oxo-6-[(4-thiophen-2-ylpiperidin-1-yl)methyl]-1H-isoindol-2-yl]-1,3-diazinane-2,4-dione

1-[3-oxo-6-[(4-thiophen-2-ylpiperidin-1-yl)methyl]-1H-isoindol-2-yl]-1,3-diazinane-2,4-dione (PubChem CID 172611128) has the molecular formula C22H24N4O3S and a molecular weight of 424.53 g/mol. Its IUPAC name is 1-[3-oxo-6-[(4-thiophen-2-ylpiperidin-1-yl)methyl]-1H-isoindol-2-yl]-1,3-diazinane-2,4-dione.

Molecular Properties

• Compound Name: 1-[3-oxo-6-[(4-thiophen-2-ylpiperidin-1-yl)methyl]-1H-isoindol-2-yl]-1,3-diazinane-2,4-dione
• PubChem CID: 172611128
• Molecular Formula: C22H24N4O3S
• Molecular Weight: 424.53 g/mol
• Exact Mass: 424.16
• IUPAC Name: 1-[3-oxo-6-[(4-thiophen-2-ylpiperidin-1-yl)methyl]-1H-isoindol-2-yl]-1,3-diazinane-2,4-dione
• SMILES: O=C1CCN(N2Cc3cc(CN4CCC(c5cccs5)CC4)ccc3C2=O)C(=O)N1
• InChI: InChI=1S/C22H24N4O3S/c27-20-7-10-25(22(29)23-20)26-14-17-12-15(3-4-18(17)21(26)28)13-24-8-5-16(6-9-24)19-2-1-11-30-19/h1-4,11-12,16H,5-10,13-14H2,(H,23,27,29)
• InChIKey: DWVXHMPCFPEUBZ-UHFFFAOYSA-N
• XLogP: 2.94
• TPSA: 72.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	424.53
LogP ≤ 5	2.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[3-oxo-6-[(4-thiophen-2-ylpiperidin-1-yl)methyl]-1H-isoindol-2-yl]-1,3-diazinane-2,4-dione?

The IUPAC name of 1-[3-oxo-6-[(4-thiophen-2-ylpiperidin-1-yl)methyl]-1H-isoindol-2-yl]-1,3-diazinane-2,4-dione (CID 172611128) is 1-[3-oxo-6-[(4-thiophen-2-ylpiperidin-1-yl)methyl]-1H-isoindol-2-yl]-1,3-diazinane-2,4-dione.

What is the SMILES notation for 1-[3-oxo-6-[(4-thiophen-2-ylpiperidin-1-yl)methyl]-1H-isoindol-2-yl]-1,3-diazinane-2,4-dione?

The canonical SMILES for 1-[3-oxo-6-[(4-thiophen-2-ylpiperidin-1-yl)methyl]-1H-isoindol-2-yl]-1,3-diazinane-2,4-dione is O=C1CCN(N2Cc3cc(CN4CCC(c5cccs5)CC4)ccc3C2=O)C(=O)N1.

What is the InChIKey of 1-[3-oxo-6-[(4-thiophen-2-ylpiperidin-1-yl)methyl]-1H-isoindol-2-yl]-1,3-diazinane-2,4-dione?

The InChIKey is DWVXHMPCFPEUBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O3S/c27-20-7-10-25(22(29)23-20)26-14-17-12-15(3-4-18(17)21(26)28)13-24-8-5-16(6-9-24)19-2-1-11-30-19/h1-4,11-12,16H,5-10,13-14H2,(H,23,27,29).

What are the key properties of 1-[3-oxo-6-[(4-thiophen-2-ylpiperidin-1-yl)methyl]-1H-isoindol-2-yl]-1,3-diazinane-2,4-dione?

1-[3-oxo-6-[(4-thiophen-2-ylpiperidin-1-yl)methyl]-1H-isoindol-2-yl]-1,3-diazinane-2,4-dione has a molecular weight of 424.53 g/mol, XLogP of 2.94, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-oxo-6-[(4-thiophen-2-ylpiperidin-1-yl)methyl]-1H-isoindol-2-yl]-1,3-diazinane-2,4-dione is sourced from PubChem (CID 172611128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).