(2R)-2-amino-2-[1-[2-(2-chlorothiophen-3-yl)ethyl]piperidin-4-yl]-1-[4-[(2-ethoxy-6-fluorophenyl)methyl]piperazin-1-yl]ethanone

C26H36ClFN4O2S — CID 176882305

About (2R)-2-amino-2-[1-[2-(2-chlorothiophen-3-yl)ethyl]piperidin-4-yl]-1-[4-[(2-ethoxy-6-fluorophenyl)methyl]piperazin-1-yl]ethanone

(2R)-2-amino-2-[1-[2-(2-chlorothiophen-3-yl)ethyl]piperidin-4-yl]-1-[4-[(2-ethoxy-6-fluorophenyl)methyl]piperazin-1-yl]ethanone (PubChem CID 176882305) has the molecular formula C26H36ClFN4O2S and a molecular weight of 523.12 g/mol. Its IUPAC name is (2R)-2-amino-2-[1-[2-(2-chlorothiophen-3-yl)ethyl]piperidin-4-yl]-1-[4-[(2-ethoxy-6-fluorophenyl)methyl]piperazin-1-yl]ethanone.

Molecular Properties

• Compound Name: (2R)-2-amino-2-[1-[2-(2-chlorothiophen-3-yl)ethyl]piperidin-4-yl]-1-[4-[(2-ethoxy-6-fluorophenyl)methyl]piperazin-1-yl]ethanone
• PubChem CID: 176882305
• Molecular Formula: C26H36ClFN4O2S
• Molecular Weight: 523.12 g/mol
• Exact Mass: 522.22
• IUPAC Name: (2R)-2-amino-2-[1-[2-(2-chlorothiophen-3-yl)ethyl]piperidin-4-yl]-1-[4-[(2-ethoxy-6-fluorophenyl)methyl]piperazin-1-yl]ethanone
• SMILES: CCOc1cccc(F)c1CN1CCN(C(=O)[C@H](N)C2CCN(CCc3ccsc3Cl)CC2)CC1
• InChI: InChI=1S/C26H36ClFN4O2S/c1-2-34-23-5-3-4-22(28)21(23)18-31-13-15-32(16-14-31)26(33)24(29)19-6-10-30(11-7-19)12-8-20-9-17-35-25(20)27/h3-5,9,17,19,24H,2,6-8,10-16,18,29H2,1H3/t24-/m1/s1
• InChIKey: TXRQGHPQKGEXEG-XMMPIXPASA-N
• XLogP: 3.87
• TPSA: 62.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.12
LogP ≤ 5	3.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-2-[1-[2-(2-chlorothiophen-3-yl)ethyl]piperidin-4-yl]-1-[4-[(2-ethoxy-6-fluorophenyl)methyl]piperazin-1-yl]ethanone?

The IUPAC name of (2R)-2-amino-2-[1-[2-(2-chlorothiophen-3-yl)ethyl]piperidin-4-yl]-1-[4-[(2-ethoxy-6-fluorophenyl)methyl]piperazin-1-yl]ethanone (CID 176882305) is (2R)-2-amino-2-[1-[2-(2-chlorothiophen-3-yl)ethyl]piperidin-4-yl]-1-[4-[(2-ethoxy-6-fluorophenyl)methyl]piperazin-1-yl]ethanone.

What is the SMILES notation for (2R)-2-amino-2-[1-[2-(2-chlorothiophen-3-yl)ethyl]piperidin-4-yl]-1-[4-[(2-ethoxy-6-fluorophenyl)methyl]piperazin-1-yl]ethanone?

The canonical SMILES for (2R)-2-amino-2-[1-[2-(2-chlorothiophen-3-yl)ethyl]piperidin-4-yl]-1-[4-[(2-ethoxy-6-fluorophenyl)methyl]piperazin-1-yl]ethanone is CCOc1cccc(F)c1CN1CCN(C(=O)[C@H](N)C2CCN(CCc3ccsc3Cl)CC2)CC1.

What is the InChIKey of (2R)-2-amino-2-[1-[2-(2-chlorothiophen-3-yl)ethyl]piperidin-4-yl]-1-[4-[(2-ethoxy-6-fluorophenyl)methyl]piperazin-1-yl]ethanone?

The InChIKey is TXRQGHPQKGEXEG-XMMPIXPASA-N. The full InChI is InChI=1S/C26H36ClFN4O2S/c1-2-34-23-5-3-4-22(28)21(23)18-31-13-15-32(16-14-31)26(33)24(29)19-6-10-30(11-7-19)12-8-20-9-17-35-25(20)27/h3-5,9,17,19,24H,2,6-8,10-16,18,29H2,1H3/t24-/m1/s1.

What are the key properties of (2R)-2-amino-2-[1-[2-(2-chlorothiophen-3-yl)ethyl]piperidin-4-yl]-1-[4-[(2-ethoxy-6-fluorophenyl)methyl]piperazin-1-yl]ethanone?

(2R)-2-amino-2-[1-[2-(2-chlorothiophen-3-yl)ethyl]piperidin-4-yl]-1-[4-[(2-ethoxy-6-fluorophenyl)methyl]piperazin-1-yl]ethanone has a molecular weight of 523.12 g/mol, XLogP of 3.87, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-amino-2-[1-[2-(2-chlorothiophen-3-yl)ethyl]piperidin-4-yl]-1-[4-[(2-ethoxy-6-fluorophenyl)methyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 176882305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).