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

C21H29N3O2S+2 — CID 9127256

IUPAC2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-(2-thiophen-2-ylethyl)acetamide
SMILESO=C(C[NH+]1CC[NH+](Cc2ccc3c(c2)CCO3)CC1)NCCc1cccs1
InChIInChI=1S/C21H27N3O2S/c25-21(22-7-5-19-2-1-13-27-19)16-24-10-8-23(9-11-24)15-17-3-4-20-18(14-17)6-12-26-20/h1-4,13-14H,5-12,15-16H2,(H,22,25)/p+2
InChIKeyVSRQYUKLRQVKFA-UHFFFAOYSA-P
MW387.55 g/mol
LogP-0.67
Rot. Bonds7

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

2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-(2-thiophen-2-ylethyl)acetamide (PubChem CID 9127256) has the molecular formula C21H29N3O2S+2 and a molecular weight of 387.55 g/mol. Its IUPAC name is 2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-(2-thiophen-2-ylethyl)acetamide.

Molecular Properties

Compound Name2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-(2-thiophen-2-ylethyl)acetamide
PubChem CID9127256
Molecular FormulaC21H29N3O2S+2
Molecular Weight387.55 g/mol
Exact Mass387.20
IUPAC Name2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-(2-thiophen-2-ylethyl)acetamide
SMILESO=C(C[NH+]1CC[NH+](Cc2ccc3c(c2)CCO3)CC1)NCCc1cccs1
InChIInChI=1S/C21H27N3O2S/c25-21(22-7-5-19-2-1-13-27-19)16-24-10-8-23(9-11-24)15-17-3-4-20-18(14-17)6-12-26-20/h1-4,13-14H,5-12,15-16H2,(H,22,25)/p+2
InChIKeyVSRQYUKLRQVKFA-UHFFFAOYSA-P
XLogP-0.67
TPSA47.21 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.55
LogP ≤ 5-0.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(2,3-dihydro-1-benzofuran-5-yl)-N-(2-thiophen-2-ylethyl)propanamide
CID 53352132
2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-[2-(4-methylphenyl)sulfanylethyl]acetamide
CID 9127329
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
2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-(3,5-dimethylphenyl)acetamide
CID 9126593
N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]thiophene-2-carboxamide
CID 110792361
1-[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl]piperidin-1-ium-4-carboxamide
CID 8557188
(2S)-2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]-N-(2-thiophen-2-ylethyl)propanamide
CID 9127313
(E)-3-(2,3-dihydro-1-benzofuran-5-yl)-N-(2-thiophen-2-ylethyl)prop-2-enamide
CID 51298671
N-(cyclopentylcarbamoyl)-2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazine-1,4-diium-1-yl]acetamide
CID 9126841
2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-(2-ethyl-6-methylphenyl)acetamide
CID 9126768
methyl 3-[[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazine-1,4-diium-1-yl]methyl]benzoate
CID 9127129

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-thiophen-2-ylethyl)acetamide?
The IUPAC name of 2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-(2-thiophen-2-ylethyl)acetamide (CID 9127256) is 2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-(2-thiophen-2-ylethyl)acetamide.
What is the SMILES notation for 2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-(2-thiophen-2-ylethyl)acetamide?
The canonical SMILES for 2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-(2-thiophen-2-ylethyl)acetamide is O=C(C[NH+]1CC[NH+](Cc2ccc3c(c2)CCO3)CC1)NCCc1cccs1.
What is the InChIKey of 2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-(2-thiophen-2-ylethyl)acetamide?
The InChIKey is VSRQYUKLRQVKFA-UHFFFAOYSA-P. The full InChI is InChI=1S/C21H27N3O2S/c25-21(22-7-5-19-2-1-13-27-19)16-24-10-8-23(9-11-24)15-17-3-4-20-18(14-17)6-12-26-20/h1-4,13-14H,5-12,15-16H2,(H,22,25)/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-thiophen-2-ylethyl)acetamide?
2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-(2-thiophen-2-ylethyl)acetamide has a molecular weight of 387.55 g/mol, XLogP of -0.67, 7 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-thiophen-2-ylethyl)acetamide is sourced from PubChem (CID 9127256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).