N-[3-(4-benzylpiperazin-4-ium-1-carbonyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide

C23H30N3O2S+ — CID 4612007

About N-[3-(4-benzylpiperazin-4-ium-1-carbonyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide

N-[3-(4-benzylpiperazin-4-ium-1-carbonyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide (PubChem CID 4612007) has the molecular formula C23H30N3O2S+ and a molecular weight of 412.58 g/mol. Its IUPAC name is N-[3-(4-benzylpiperazin-4-ium-1-carbonyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide.

Molecular Properties

• Compound Name: N-[3-(4-benzylpiperazin-4-ium-1-carbonyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide
• PubChem CID: 4612007
• Molecular Formula: C23H30N3O2S+
• Molecular Weight: 412.58 g/mol
• Exact Mass: 412.21
• IUPAC Name: N-[3-(4-benzylpiperazin-4-ium-1-carbonyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide
• SMILES: CC(=O)Nc1sc2c(c1C(=O)N1CC[NH+](Cc3ccccc3)CC1)CCC(C)C2
• InChI: InChI=1S/C23H29N3O2S/c1-16-8-9-19-20(14-16)29-22(24-17(2)27)21(19)23(28)26-12-10-25(11-13-26)15-18-6-4-3-5-7-18/h3-7,16H,8-15H2,1-2H3,(H,24,27)/p+1
• InChIKey: YHLKILOPOYGIQS-UHFFFAOYSA-O
• XLogP: 2.37
• TPSA: 53.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	412.58
LogP ≤ 5	2.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of N-[3-(4-benzylpiperazin-4-ium-1-carbonyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide (CID 4612007) is N-[3-(4-benzylpiperazin-4-ium-1-carbonyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide.

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

The canonical SMILES for N-[3-(4-benzylpiperazin-4-ium-1-carbonyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide is CC(=O)Nc1sc2c(c1C(=O)N1CC[NH+](Cc3ccccc3)CC1)CCC(C)C2.

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

The InChIKey is YHLKILOPOYGIQS-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H29N3O2S/c1-16-8-9-19-20(14-16)29-22(24-17(2)27)21(19)23(28)26-12-10-25(11-13-26)15-18-6-4-3-5-7-18/h3-7,16H,8-15H2,1-2H3,(H,24,27)/p+1.

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

N-[3-(4-benzylpiperazin-4-ium-1-carbonyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide has a molecular weight of 412.58 g/mol, XLogP of 2.37, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(4-benzylpiperazin-4-ium-1-carbonyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide is sourced from PubChem (CID 4612007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).