1-[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone

C21H23N3O2S — CID 71882065

About 1-[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone

1-[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone (PubChem CID 71882065) has the molecular formula C21H23N3O2S and a molecular weight of 381.50 g/mol. Its IUPAC name is 1-[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone.

Molecular Properties

• Compound Name: 1-[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone
• PubChem CID: 71882065
• Molecular Formula: C21H23N3O2S
• Molecular Weight: 381.50 g/mol
• Exact Mass: 381.15
• IUPAC Name: 1-[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone
• SMILES: O=C(CN1CCc2sccc2C1)N1CCCC(c2nc3ccccc3o2)C1
• InChI: InChI=1S/C21H23N3O2S/c25-20(14-23-10-7-19-15(12-23)8-11-27-19)24-9-3-4-16(13-24)21-22-17-5-1-2-6-18(17)26-21/h1-2,5-6,8,11,16H,3-4,7,9-10,12-14H2
• InChIKey: VKPHEJNHPOUHIB-UHFFFAOYSA-N
• XLogP: 3.65
• TPSA: 49.58 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	381.50
LogP ≤ 5	3.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone?

The IUPAC name of 1-[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone (CID 71882065) is 1-[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone.

What is the SMILES notation for 1-[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone?

The canonical SMILES for 1-[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone is O=C(CN1CCc2sccc2C1)N1CCCC(c2nc3ccccc3o2)C1.

What is the InChIKey of 1-[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone?

The InChIKey is VKPHEJNHPOUHIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O2S/c25-20(14-23-10-7-19-15(12-23)8-11-27-19)24-9-3-4-16(13-24)21-22-17-5-1-2-6-18(17)26-21/h1-2,5-6,8,11,16H,3-4,7,9-10,12-14H2.

What are the key properties of 1-[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone?

1-[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone has a molecular weight of 381.50 g/mol, XLogP of 3.65, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone is sourced from PubChem (CID 71882065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).