[4-[2-[4-[[1-benzothiophen-2-ylmethyl(methyl)amino]methyl]phenoxy]ethyl]piperazin-1-yl]-pyridin-4-ylmethanone

C29H32N4O2S — CID 26322409

About [4-[2-[4-[[1-benzothiophen-2-ylmethyl(methyl)amino]methyl]phenoxy]ethyl]piperazin-1-yl]-pyridin-4-ylmethanone

[4-[2-[4-[[1-benzothiophen-2-ylmethyl(methyl)amino]methyl]phenoxy]ethyl]piperazin-1-yl]-pyridin-4-ylmethanone (PubChem CID 26322409) has the molecular formula C29H32N4O2S and a molecular weight of 500.67 g/mol. Its IUPAC name is [4-[2-[4-[[1-benzothiophen-2-ylmethyl(methyl)amino]methyl]phenoxy]ethyl]piperazin-1-yl]-pyridin-4-ylmethanone.

Molecular Properties

• Compound Name: [4-[2-[4-[[1-benzothiophen-2-ylmethyl(methyl)amino]methyl]phenoxy]ethyl]piperazin-1-yl]-pyridin-4-ylmethanone
• PubChem CID: 26322409
• Molecular Formula: C29H32N4O2S
• Molecular Weight: 500.67 g/mol
• Exact Mass: 500.22
• IUPAC Name: [4-[2-[4-[[1-benzothiophen-2-ylmethyl(methyl)amino]methyl]phenoxy]ethyl]piperazin-1-yl]-pyridin-4-ylmethanone
• SMILES: CN(Cc1ccc(OCCN2CCN(C(=O)c3ccncc3)CC2)cc1)Cc1cc2ccccc2s1
• InChI: InChI=1S/C29H32N4O2S/c1-31(22-27-20-25-4-2-3-5-28(25)36-27)21-23-6-8-26(9-7-23)35-19-18-32-14-16-33(17-15-32)29(34)24-10-12-30-13-11-24/h2-13,20H,14-19,21-22H2,1H3
• InChIKey: WFKARISHGLKRKJ-UHFFFAOYSA-N
• XLogP: 4.77
• TPSA: 48.91 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.67
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [4-[2-[4-[[1-benzothiophen-2-ylmethyl(methyl)amino]methyl]phenoxy]ethyl]piperazin-1-yl]-pyridin-4-ylmethanone?

The IUPAC name of [4-[2-[4-[[1-benzothiophen-2-ylmethyl(methyl)amino]methyl]phenoxy]ethyl]piperazin-1-yl]-pyridin-4-ylmethanone (CID 26322409) is [4-[2-[4-[[1-benzothiophen-2-ylmethyl(methyl)amino]methyl]phenoxy]ethyl]piperazin-1-yl]-pyridin-4-ylmethanone.

What is the SMILES notation for [4-[2-[4-[[1-benzothiophen-2-ylmethyl(methyl)amino]methyl]phenoxy]ethyl]piperazin-1-yl]-pyridin-4-ylmethanone?

The canonical SMILES for [4-[2-[4-[[1-benzothiophen-2-ylmethyl(methyl)amino]methyl]phenoxy]ethyl]piperazin-1-yl]-pyridin-4-ylmethanone is CN(Cc1ccc(OCCN2CCN(C(=O)c3ccncc3)CC2)cc1)Cc1cc2ccccc2s1.

What is the InChIKey of [4-[2-[4-[[1-benzothiophen-2-ylmethyl(methyl)amino]methyl]phenoxy]ethyl]piperazin-1-yl]-pyridin-4-ylmethanone?

The InChIKey is WFKARISHGLKRKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N4O2S/c1-31(22-27-20-25-4-2-3-5-28(25)36-27)21-23-6-8-26(9-7-23)35-19-18-32-14-16-33(17-15-32)29(34)24-10-12-30-13-11-24/h2-13,20H,14-19,21-22H2,1H3.

What are the key properties of [4-[2-[4-[[1-benzothiophen-2-ylmethyl(methyl)amino]methyl]phenoxy]ethyl]piperazin-1-yl]-pyridin-4-ylmethanone?

[4-[2-[4-[[1-benzothiophen-2-ylmethyl(methyl)amino]methyl]phenoxy]ethyl]piperazin-1-yl]-pyridin-4-ylmethanone has a molecular weight of 500.67 g/mol, XLogP of 4.77, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[2-[4-[[1-benzothiophen-2-ylmethyl(methyl)amino]methyl]phenoxy]ethyl]piperazin-1-yl]-pyridin-4-ylmethanone is sourced from PubChem (CID 26322409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).