N-[3-[[4-(3-phenylprop-2-enyl)piperazin-1-yl]methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide

C24H31N3OS — CID 4803297

About N-[3-[[4-(3-phenylprop-2-enyl)piperazin-1-yl]methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide

N-[3-[[4-(3-phenylprop-2-enyl)piperazin-1-yl]methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide (PubChem CID 4803297) has the molecular formula C24H31N3OS and a molecular weight of 409.60 g/mol. Its IUPAC name is N-[3-[[4-(3-phenylprop-2-enyl)piperazin-1-yl]methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide.

Molecular Properties

• Compound Name: N-[3-[[4-(3-phenylprop-2-enyl)piperazin-1-yl]methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide
• PubChem CID: 4803297
• Molecular Formula: C24H31N3OS
• Molecular Weight: 409.60 g/mol
• Exact Mass: 409.22
• IUPAC Name: N-[3-[[4-(3-phenylprop-2-enyl)piperazin-1-yl]methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide
• SMILES: CC(=O)Nc1sc2c(c1CN1CCN(CC=Cc3ccccc3)CC1)CCCC2
• InChI: InChI=1S/C24H31N3OS/c1-19(28)25-24-22(21-11-5-6-12-23(21)29-24)18-27-16-14-26(15-17-27)13-7-10-20-8-3-2-4-9-20/h2-4,7-10H,5-6,11-18H2,1H3,(H,25,28)
• InChIKey: VOSWPPLEAVMJBE-UHFFFAOYSA-N
• XLogP: 4.42
• TPSA: 35.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	409.60
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[3-[[4-(3-phenylprop-2-enyl)piperazin-1-yl]methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide?

The IUPAC name of N-[3-[[4-(3-phenylprop-2-enyl)piperazin-1-yl]methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide (CID 4803297) is N-[3-[[4-(3-phenylprop-2-enyl)piperazin-1-yl]methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide.

What is the SMILES notation for N-[3-[[4-(3-phenylprop-2-enyl)piperazin-1-yl]methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide?

The canonical SMILES for N-[3-[[4-(3-phenylprop-2-enyl)piperazin-1-yl]methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide is CC(=O)Nc1sc2c(c1CN1CCN(CC=Cc3ccccc3)CC1)CCCC2.

What is the InChIKey of N-[3-[[4-(3-phenylprop-2-enyl)piperazin-1-yl]methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide?

The InChIKey is VOSWPPLEAVMJBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3OS/c1-19(28)25-24-22(21-11-5-6-12-23(21)29-24)18-27-16-14-26(15-17-27)13-7-10-20-8-3-2-4-9-20/h2-4,7-10H,5-6,11-18H2,1H3,(H,25,28).

What are the key properties of N-[3-[[4-(3-phenylprop-2-enyl)piperazin-1-yl]methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide?

N-[3-[[4-(3-phenylprop-2-enyl)piperazin-1-yl]methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide has a molecular weight of 409.60 g/mol, XLogP of 4.42, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[4-(3-phenylprop-2-enyl)piperazin-1-yl]methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide is sourced from PubChem (CID 4803297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).