2-[(2S)-1-[(3-methoxyphenyl)methyl]-4-[[5-(piperidin-1-ylmethyl)thiophen-2-yl]methyl]piperazin-2-yl]ethanol

C25H37N3O2S — CID 30675412

About 2-[(2S)-1-[(3-methoxyphenyl)methyl]-4-[[5-(piperidin-1-ylmethyl)thiophen-2-yl]methyl]piperazin-2-yl]ethanol

2-[(2S)-1-[(3-methoxyphenyl)methyl]-4-[[5-(piperidin-1-ylmethyl)thiophen-2-yl]methyl]piperazin-2-yl]ethanol (PubChem CID 30675412) has the molecular formula C25H37N3O2S and a molecular weight of 443.66 g/mol. Its IUPAC name is 2-[(2S)-1-[(3-methoxyphenyl)methyl]-4-[[5-(piperidin-1-ylmethyl)thiophen-2-yl]methyl]piperazin-2-yl]ethanol.

Molecular Properties

• Compound Name: 2-[(2S)-1-[(3-methoxyphenyl)methyl]-4-[[5-(piperidin-1-ylmethyl)thiophen-2-yl]methyl]piperazin-2-yl]ethanol
• PubChem CID: 30675412
• Molecular Formula: C25H37N3O2S
• Molecular Weight: 443.66 g/mol
• Exact Mass: 443.26
• IUPAC Name: 2-[(2S)-1-[(3-methoxyphenyl)methyl]-4-[[5-(piperidin-1-ylmethyl)thiophen-2-yl]methyl]piperazin-2-yl]ethanol
• SMILES: COc1cccc(CN2CCN(Cc3ccc(CN4CCCCC4)s3)C[C@@H]2CCO)c1
• InChI: InChI=1S/C25H37N3O2S/c1-30-23-7-5-6-21(16-23)17-28-14-13-27(18-22(28)10-15-29)20-25-9-8-24(31-25)19-26-11-3-2-4-12-26/h5-9,16,22,29H,2-4,10-15,17-20H2,1H3/t22-/m0/s1
• InChIKey: CCJIRDXTKSRBMA-QFIPXVFZSA-N
• XLogP: 3.81
• TPSA: 39.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	443.66
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-1-[(3-methoxyphenyl)methyl]-4-[[5-(piperidin-1-ylmethyl)thiophen-2-yl]methyl]piperazin-2-yl]ethanol?

The IUPAC name of 2-[(2S)-1-[(3-methoxyphenyl)methyl]-4-[[5-(piperidin-1-ylmethyl)thiophen-2-yl]methyl]piperazin-2-yl]ethanol (CID 30675412) is 2-[(2S)-1-[(3-methoxyphenyl)methyl]-4-[[5-(piperidin-1-ylmethyl)thiophen-2-yl]methyl]piperazin-2-yl]ethanol.

What is the SMILES notation for 2-[(2S)-1-[(3-methoxyphenyl)methyl]-4-[[5-(piperidin-1-ylmethyl)thiophen-2-yl]methyl]piperazin-2-yl]ethanol?

The canonical SMILES for 2-[(2S)-1-[(3-methoxyphenyl)methyl]-4-[[5-(piperidin-1-ylmethyl)thiophen-2-yl]methyl]piperazin-2-yl]ethanol is COc1cccc(CN2CCN(Cc3ccc(CN4CCCCC4)s3)C[C@@H]2CCO)c1.

What is the InChIKey of 2-[(2S)-1-[(3-methoxyphenyl)methyl]-4-[[5-(piperidin-1-ylmethyl)thiophen-2-yl]methyl]piperazin-2-yl]ethanol?

The InChIKey is CCJIRDXTKSRBMA-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H37N3O2S/c1-30-23-7-5-6-21(16-23)17-28-14-13-27(18-22(28)10-15-29)20-25-9-8-24(31-25)19-26-11-3-2-4-12-26/h5-9,16,22,29H,2-4,10-15,17-20H2,1H3/t22-/m0/s1.

What are the key properties of 2-[(2S)-1-[(3-methoxyphenyl)methyl]-4-[[5-(piperidin-1-ylmethyl)thiophen-2-yl]methyl]piperazin-2-yl]ethanol?

2-[(2S)-1-[(3-methoxyphenyl)methyl]-4-[[5-(piperidin-1-ylmethyl)thiophen-2-yl]methyl]piperazin-2-yl]ethanol has a molecular weight of 443.66 g/mol, XLogP of 3.81, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S)-1-[(3-methoxyphenyl)methyl]-4-[[5-(piperidin-1-ylmethyl)thiophen-2-yl]methyl]piperazin-2-yl]ethanol is sourced from PubChem (CID 30675412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).