2-[4-[(3S,5R)-3-amino-5-methylpiperidin-1-yl]-3-pyridinyl]-1-[2-(2-fluorophenyl)thieno[3,2-b]pyridin-5-yl]ethanone

C26H25FN4OS — CID 157420372

About 2-[4-[(3S,5R)-3-amino-5-methylpiperidin-1-yl]-3-pyridinyl]-1-[2-(2-fluorophenyl)thieno[3,2-b]pyridin-5-yl]ethanone

2-[4-[(3S,5R)-3-amino-5-methylpiperidin-1-yl]-3-pyridinyl]-1-[2-(2-fluorophenyl)thieno[3,2-b]pyridin-5-yl]ethanone (PubChem CID 157420372) has the molecular formula C26H25FN4OS and a molecular weight of 460.58 g/mol. Its IUPAC name is 2-[4-[(3S,5R)-3-amino-5-methylpiperidin-1-yl]-3-pyridinyl]-1-[2-(2-fluorophenyl)thieno[3,2-b]pyridin-5-yl]ethanone.

Molecular Properties

• Compound Name: 2-[4-[(3S,5R)-3-amino-5-methylpiperidin-1-yl]-3-pyridinyl]-1-[2-(2-fluorophenyl)thieno[3,2-b]pyridin-5-yl]ethanone
• PubChem CID: 157420372
• Molecular Formula: C26H25FN4OS
• Molecular Weight: 460.58 g/mol
• Exact Mass: 460.17
• IUPAC Name: 2-[4-[(3S,5R)-3-amino-5-methylpiperidin-1-yl]-3-pyridinyl]-1-[2-(2-fluorophenyl)thieno[3,2-b]pyridin-5-yl]ethanone
• SMILES: C[C@@H]1C[C@H](N)CN(c2ccncc2CC(=O)c2ccc3sc(-c4ccccc4F)cc3n2)C1
• InChI: InChI=1S/C26H25FN4OS/c1-16-10-18(28)15-31(14-16)23-8-9-29-13-17(23)11-24(32)21-6-7-25-22(30-21)12-26(33-25)19-4-2-3-5-20(19)27/h2-9,12-13,16,18H,10-11,14-15,28H2,1H3/t16-,18+/m1/s1
• InChIKey: BPIHZPXTEFKYSB-AEFFLSMTSA-N
• XLogP: 5.10
• TPSA: 72.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	460.58
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3S,5R)-3-amino-5-methylpiperidin-1-yl]-3-pyridinyl]-1-[2-(2-fluorophenyl)thieno[3,2-b]pyridin-5-yl]ethanone?

The IUPAC name of 2-[4-[(3S,5R)-3-amino-5-methylpiperidin-1-yl]-3-pyridinyl]-1-[2-(2-fluorophenyl)thieno[3,2-b]pyridin-5-yl]ethanone (CID 157420372) is 2-[4-[(3S,5R)-3-amino-5-methylpiperidin-1-yl]-3-pyridinyl]-1-[2-(2-fluorophenyl)thieno[3,2-b]pyridin-5-yl]ethanone.

What is the SMILES notation for 2-[4-[(3S,5R)-3-amino-5-methylpiperidin-1-yl]-3-pyridinyl]-1-[2-(2-fluorophenyl)thieno[3,2-b]pyridin-5-yl]ethanone?

The canonical SMILES for 2-[4-[(3S,5R)-3-amino-5-methylpiperidin-1-yl]-3-pyridinyl]-1-[2-(2-fluorophenyl)thieno[3,2-b]pyridin-5-yl]ethanone is C[C@@H]1C[C@H](N)CN(c2ccncc2CC(=O)c2ccc3sc(-c4ccccc4F)cc3n2)C1.

What is the InChIKey of 2-[4-[(3S,5R)-3-amino-5-methylpiperidin-1-yl]-3-pyridinyl]-1-[2-(2-fluorophenyl)thieno[3,2-b]pyridin-5-yl]ethanone?

The InChIKey is BPIHZPXTEFKYSB-AEFFLSMTSA-N. The full InChI is InChI=1S/C26H25FN4OS/c1-16-10-18(28)15-31(14-16)23-8-9-29-13-17(23)11-24(32)21-6-7-25-22(30-21)12-26(33-25)19-4-2-3-5-20(19)27/h2-9,12-13,16,18H,10-11,14-15,28H2,1H3/t16-,18+/m1/s1.

What are the key properties of 2-[4-[(3S,5R)-3-amino-5-methylpiperidin-1-yl]-3-pyridinyl]-1-[2-(2-fluorophenyl)thieno[3,2-b]pyridin-5-yl]ethanone?

2-[4-[(3S,5R)-3-amino-5-methylpiperidin-1-yl]-3-pyridinyl]-1-[2-(2-fluorophenyl)thieno[3,2-b]pyridin-5-yl]ethanone has a molecular weight of 460.58 g/mol, XLogP of 5.10, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(3S,5R)-3-amino-5-methylpiperidin-1-yl]-3-pyridinyl]-1-[2-(2-fluorophenyl)thieno[3,2-b]pyridin-5-yl]ethanone is sourced from PubChem (CID 157420372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).