1-[3-amino-6-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2-pyridinyl]-2-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]ethanone

C23H25N5O3S — CID 158309246

About 1-[3-amino-6-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2-pyridinyl]-2-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]ethanone

1-[3-amino-6-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2-pyridinyl]-2-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]ethanone (PubChem CID 158309246) has the molecular formula C23H25N5O3S and a molecular weight of 451.55 g/mol. Its IUPAC name is 1-[3-amino-6-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2-pyridinyl]-2-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]ethanone.

Molecular Properties

• Compound Name: 1-[3-amino-6-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2-pyridinyl]-2-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]ethanone
• PubChem CID: 158309246
• Molecular Formula: C23H25N5O3S
• Molecular Weight: 451.55 g/mol
• Exact Mass: 451.17
• IUPAC Name: 1-[3-amino-6-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2-pyridinyl]-2-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]ethanone
• SMILES: Nc1ccc(-c2scc3c2OCCO3)nc1C(=O)Cc1cnccc1N1CCC[C@H](N)C1
• InChI: InChI=1S/C23H25N5O3S/c24-15-2-1-7-28(12-15)18-5-6-26-11-14(18)10-19(29)21-16(25)3-4-17(27-21)23-22-20(13-32-23)30-8-9-31-22/h3-6,11,13,15H,1-2,7-10,12,24-25H2/t15-/m0/s1
• InChIKey: KNBOCEWZBBUBFZ-HNNXBMFYSA-N
• XLogP: 2.91
• TPSA: 116.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	451.55
LogP ≤ 5	2.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[3-amino-6-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2-pyridinyl]-2-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]ethanone?

The IUPAC name of 1-[3-amino-6-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2-pyridinyl]-2-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]ethanone (CID 158309246) is 1-[3-amino-6-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2-pyridinyl]-2-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]ethanone.

What is the SMILES notation for 1-[3-amino-6-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2-pyridinyl]-2-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]ethanone?

The canonical SMILES for 1-[3-amino-6-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2-pyridinyl]-2-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]ethanone is Nc1ccc(-c2scc3c2OCCO3)nc1C(=O)Cc1cnccc1N1CCC[C@H](N)C1.

What is the InChIKey of 1-[3-amino-6-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2-pyridinyl]-2-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]ethanone?

The InChIKey is KNBOCEWZBBUBFZ-HNNXBMFYSA-N. The full InChI is InChI=1S/C23H25N5O3S/c24-15-2-1-7-28(12-15)18-5-6-26-11-14(18)10-19(29)21-16(25)3-4-17(27-21)23-22-20(13-32-23)30-8-9-31-22/h3-6,11,13,15H,1-2,7-10,12,24-25H2/t15-/m0/s1.

What are the key properties of 1-[3-amino-6-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2-pyridinyl]-2-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]ethanone?

1-[3-amino-6-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2-pyridinyl]-2-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]ethanone has a molecular weight of 451.55 g/mol, XLogP of 2.91, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-amino-6-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2-pyridinyl]-2-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]ethanone is sourced from PubChem (CID 158309246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).