2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-[2-(4-methylphenyl)sulfanylethyl]acetamide

C24H33N3O2S+2 — CID 9127329

IUPAC2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-[2-(4-methylphenyl)sulfanylethyl]acetamide
SMILESCc1ccc(SCCNC(=O)C[NH+]2CC[NH+](Cc3ccc4c(c3)CCO4)CC2)cc1
InChIInChI=1S/C24H31N3O2S/c1-19-2-5-22(6-3-19)30-15-9-25-24(28)18-27-12-10-26(11-13-27)17-20-4-7-23-21(16-20)8-14-29-23/h2-7,16H,8-15,17-18H2,1H3,(H,25,28)/p+2
InChIKeyDTGXNPAGSHWBMZ-UHFFFAOYSA-P
MW427.61 g/mol
LogP0.12
Rot. Bonds8

About 2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-[2-(4-methylphenyl)sulfanylethyl]acetamide

2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-[2-(4-methylphenyl)sulfanylethyl]acetamide (PubChem CID 9127329) has the molecular formula C24H33N3O2S+2 and a molecular weight of 427.61 g/mol. Its IUPAC name is 2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-[2-(4-methylphenyl)sulfanylethyl]acetamide.

Molecular Properties

Compound Name2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-[2-(4-methylphenyl)sulfanylethyl]acetamide
PubChem CID9127329
Molecular FormulaC24H33N3O2S+2
Molecular Weight427.61 g/mol
Exact Mass427.23
IUPAC Name2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-[2-(4-methylphenyl)sulfanylethyl]acetamide
SMILESCc1ccc(SCCNC(=O)C[NH+]2CC[NH+](Cc3ccc4c(c3)CCO4)CC2)cc1
InChIInChI=1S/C24H31N3O2S/c1-19-2-5-22(6-3-19)30-15-9-25-24(28)18-27-12-10-26(11-13-27)17-20-4-7-23-21(16-20)8-14-29-23/h2-7,16H,8-15,17-18H2,1H3,(H,25,28)/p+2
InChIKeyDTGXNPAGSHWBMZ-UHFFFAOYSA-P
XLogP0.12
TPSA47.21 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.61
LogP ≤ 50.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anisol_B(2)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-(3,5-dimethylphenyl)acetamide
CID 9126593
2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-(2-thiophen-2-ylethyl)acetamide
CID 9127256
N-[(1R)-1-(4-chlorophenyl)ethyl]-2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazine-1,4-diium-1-yl]acetamide
CID 9127155
N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2-(4-methylphenyl)acetamide
CID 110792404
2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-(2-ethyl-6-methylphenyl)acetamide
CID 9126768
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazine-1,4-diium-1-yl]acetamide
CID 9127292
2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-(2-fluorophenyl)acetamide
CID 9126689
N-(cyclopentylcarbamoyl)-2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazine-1,4-diium-1-yl]acetamide
CID 9126841
methyl 3-[[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazine-1,4-diium-1-yl]methyl]benzoate
CID 9127129
N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2-[(4-methylphenyl)methylsulfanyl]acetamide
CID 86950636
2-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]-N-[2-(4-methylphenyl)sulfanylethyl]acetamide
CID 9028533
(2S)-2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-(4-fluorophenyl)propanamide
CID 9126958

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-[2-(4-methylphenyl)sulfanylethyl]acetamide?
The IUPAC name of 2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-[2-(4-methylphenyl)sulfanylethyl]acetamide (CID 9127329) is 2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-[2-(4-methylphenyl)sulfanylethyl]acetamide.
What is the SMILES notation for 2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-[2-(4-methylphenyl)sulfanylethyl]acetamide?
The canonical SMILES for 2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-[2-(4-methylphenyl)sulfanylethyl]acetamide is Cc1ccc(SCCNC(=O)C[NH+]2CC[NH+](Cc3ccc4c(c3)CCO4)CC2)cc1.
What is the InChIKey of 2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-[2-(4-methylphenyl)sulfanylethyl]acetamide?
The InChIKey is DTGXNPAGSHWBMZ-UHFFFAOYSA-P. The full InChI is InChI=1S/C24H31N3O2S/c1-19-2-5-22(6-3-19)30-15-9-25-24(28)18-27-12-10-26(11-13-27)17-20-4-7-23-21(16-20)8-14-29-23/h2-7,16H,8-15,17-18H2,1H3,(H,25,28)/p+2.
What are the key properties of 2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-[2-(4-methylphenyl)sulfanylethyl]acetamide?
2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-[2-(4-methylphenyl)sulfanylethyl]acetamide has a molecular weight of 427.61 g/mol, XLogP of 0.12, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-[2-(4-methylphenyl)sulfanylethyl]acetamide is sourced from PubChem (CID 9127329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).