6-[7-[2-(4-methoxypiperidin-1-yl)ethylamino]thianthren-1-yl]-4-morpholin-4-yl-1H-pyridin-2-one

C29H34N4O3S2 — CID 121393966

About 6-[7-[2-(4-methoxypiperidin-1-yl)ethylamino]thianthren-1-yl]-4-morpholin-4-yl-1H-pyridin-2-one

6-[7-[2-(4-methoxypiperidin-1-yl)ethylamino]thianthren-1-yl]-4-morpholin-4-yl-1H-pyridin-2-one (PubChem CID 121393966) has the molecular formula C29H34N4O3S2 and a molecular weight of 550.75 g/mol. Its IUPAC name is 6-[7-[2-(4-methoxypiperidin-1-yl)ethylamino]thianthren-1-yl]-4-morpholin-4-yl-1H-pyridin-2-one.

Molecular Properties

• Compound Name: 6-[7-[2-(4-methoxypiperidin-1-yl)ethylamino]thianthren-1-yl]-4-morpholin-4-yl-1H-pyridin-2-one
• PubChem CID: 121393966
• Molecular Formula: C29H34N4O3S2
• Molecular Weight: 550.75 g/mol
• Exact Mass: 550.21
• IUPAC Name: 6-[7-[2-(4-methoxypiperidin-1-yl)ethylamino]thianthren-1-yl]-4-morpholin-4-yl-1H-pyridin-2-one
• SMILES: COC1CCN(CCNc2ccc3c(c2)Sc2cccc(-c4cc(N5CCOCC5)cc(=O)[nH]4)c2S3)CC1
• InChI: InChI=1S/C29H34N4O3S2/c1-35-22-7-10-32(11-8-22)12-9-30-20-5-6-25-27(17-20)37-26-4-2-3-23(29(26)38-25)24-18-21(19-28(34)31-24)33-13-15-36-16-14-33/h2-6,17-19,22,30H,7-16H2,1H3,(H,31,34)
• InChIKey: YCQNGJHYZSIGKF-UHFFFAOYSA-N
• XLogP: 5.02
• TPSA: 69.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.75
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 6-[7-[2-(4-methoxypiperidin-1-yl)ethylamino]thianthren-1-yl]-4-morpholin-4-yl-1H-pyridin-2-one?

The IUPAC name of 6-[7-[2-(4-methoxypiperidin-1-yl)ethylamino]thianthren-1-yl]-4-morpholin-4-yl-1H-pyridin-2-one (CID 121393966) is 6-[7-[2-(4-methoxypiperidin-1-yl)ethylamino]thianthren-1-yl]-4-morpholin-4-yl-1H-pyridin-2-one.

What is the SMILES notation for 6-[7-[2-(4-methoxypiperidin-1-yl)ethylamino]thianthren-1-yl]-4-morpholin-4-yl-1H-pyridin-2-one?

The canonical SMILES for 6-[7-[2-(4-methoxypiperidin-1-yl)ethylamino]thianthren-1-yl]-4-morpholin-4-yl-1H-pyridin-2-one is COC1CCN(CCNc2ccc3c(c2)Sc2cccc(-c4cc(N5CCOCC5)cc(=O)[nH]4)c2S3)CC1.

What is the InChIKey of 6-[7-[2-(4-methoxypiperidin-1-yl)ethylamino]thianthren-1-yl]-4-morpholin-4-yl-1H-pyridin-2-one?

The InChIKey is YCQNGJHYZSIGKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N4O3S2/c1-35-22-7-10-32(11-8-22)12-9-30-20-5-6-25-27(17-20)37-26-4-2-3-23(29(26)38-25)24-18-21(19-28(34)31-24)33-13-15-36-16-14-33/h2-6,17-19,22,30H,7-16H2,1H3,(H,31,34).

What are the key properties of 6-[7-[2-(4-methoxypiperidin-1-yl)ethylamino]thianthren-1-yl]-4-morpholin-4-yl-1H-pyridin-2-one?

6-[7-[2-(4-methoxypiperidin-1-yl)ethylamino]thianthren-1-yl]-4-morpholin-4-yl-1H-pyridin-2-one has a molecular weight of 550.75 g/mol, XLogP of 5.02, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[7-[2-(4-methoxypiperidin-1-yl)ethylamino]thianthren-1-yl]-4-morpholin-4-yl-1H-pyridin-2-one is sourced from PubChem (CID 121393966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).