1-[4-[[(3S)-3-(2-hydroxyethyl)-4-[(6-methyl-2-pyridinyl)methyl]piperazin-1-yl]methyl]thiophen-2-yl]ethanone

C20H27N3O2S — CID 28822554

About 1-[4-[[(3S)-3-(2-hydroxyethyl)-4-[(6-methyl-2-pyridinyl)methyl]piperazin-1-yl]methyl]thiophen-2-yl]ethanone

1-[4-[[(3S)-3-(2-hydroxyethyl)-4-[(6-methyl-2-pyridinyl)methyl]piperazin-1-yl]methyl]thiophen-2-yl]ethanone (PubChem CID 28822554) has the molecular formula C20H27N3O2S and a molecular weight of 373.52 g/mol. Its IUPAC name is 1-[4-[[(3S)-3-(2-hydroxyethyl)-4-[(6-methyl-2-pyridinyl)methyl]piperazin-1-yl]methyl]thiophen-2-yl]ethanone.

Molecular Properties

• Compound Name: 1-[4-[[(3S)-3-(2-hydroxyethyl)-4-[(6-methyl-2-pyridinyl)methyl]piperazin-1-yl]methyl]thiophen-2-yl]ethanone
• PubChem CID: 28822554
• Molecular Formula: C20H27N3O2S
• Molecular Weight: 373.52 g/mol
• Exact Mass: 373.18
• IUPAC Name: 1-[4-[[(3S)-3-(2-hydroxyethyl)-4-[(6-methyl-2-pyridinyl)methyl]piperazin-1-yl]methyl]thiophen-2-yl]ethanone
• SMILES: CC(=O)c1cc(CN2CCN(Cc3cccc(C)n3)[C@@H](CCO)C2)cs1
• InChI: InChI=1S/C20H27N3O2S/c1-15-4-3-5-18(21-15)12-23-8-7-22(13-19(23)6-9-24)11-17-10-20(16(2)25)26-14-17/h3-5,10,14,19,24H,6-9,11-13H2,1-2H3/t19-/m0/s1
• InChIKey: LGLMIWCFYZVFOD-IBGZPJMESA-N
• XLogP: 2.72
• TPSA: 56.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	373.52
LogP ≤ 5	2.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[(3S)-3-(2-hydroxyethyl)-4-[(6-methyl-2-pyridinyl)methyl]piperazin-1-yl]methyl]thiophen-2-yl]ethanone?

The IUPAC name of 1-[4-[[(3S)-3-(2-hydroxyethyl)-4-[(6-methyl-2-pyridinyl)methyl]piperazin-1-yl]methyl]thiophen-2-yl]ethanone (CID 28822554) is 1-[4-[[(3S)-3-(2-hydroxyethyl)-4-[(6-methyl-2-pyridinyl)methyl]piperazin-1-yl]methyl]thiophen-2-yl]ethanone.

What is the SMILES notation for 1-[4-[[(3S)-3-(2-hydroxyethyl)-4-[(6-methyl-2-pyridinyl)methyl]piperazin-1-yl]methyl]thiophen-2-yl]ethanone?

The canonical SMILES for 1-[4-[[(3S)-3-(2-hydroxyethyl)-4-[(6-methyl-2-pyridinyl)methyl]piperazin-1-yl]methyl]thiophen-2-yl]ethanone is CC(=O)c1cc(CN2CCN(Cc3cccc(C)n3)[C@@H](CCO)C2)cs1.

What is the InChIKey of 1-[4-[[(3S)-3-(2-hydroxyethyl)-4-[(6-methyl-2-pyridinyl)methyl]piperazin-1-yl]methyl]thiophen-2-yl]ethanone?

The InChIKey is LGLMIWCFYZVFOD-IBGZPJMESA-N. The full InChI is InChI=1S/C20H27N3O2S/c1-15-4-3-5-18(21-15)12-23-8-7-22(13-19(23)6-9-24)11-17-10-20(16(2)25)26-14-17/h3-5,10,14,19,24H,6-9,11-13H2,1-2H3/t19-/m0/s1.

What are the key properties of 1-[4-[[(3S)-3-(2-hydroxyethyl)-4-[(6-methyl-2-pyridinyl)methyl]piperazin-1-yl]methyl]thiophen-2-yl]ethanone?

1-[4-[[(3S)-3-(2-hydroxyethyl)-4-[(6-methyl-2-pyridinyl)methyl]piperazin-1-yl]methyl]thiophen-2-yl]ethanone has a molecular weight of 373.52 g/mol, XLogP of 2.72, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[[(3S)-3-(2-hydroxyethyl)-4-[(6-methyl-2-pyridinyl)methyl]piperazin-1-yl]methyl]thiophen-2-yl]ethanone is sourced from PubChem (CID 28822554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).