2-[4-(1,3-benzodioxol-5-ylmethylcarbamothioyl)piperazin-1-yl]-N-methyl-N-phenylacetamide

C22H26N4O3S — CID 74227686

IUPAC2-[4-(1,3-benzodioxol-5-ylmethylcarbamothioyl)piperazin-1-yl]-N-methyl-N-phenylacetamide
SMILESCN(C(=O)CN1CCN(C(=S)NCc2ccc3c(c2)OCO3)CC1)c1ccccc1
InChIInChI=1S/C22H26N4O3S/c1-24(18-5-3-2-4-6-18)21(27)15-25-9-11-26(12-10-25)22(30)23-14-17-7-8-19-20(13-17)29-16-28-19/h2-8,13H,9-12,14-16H2,1H3,(H,23,30)
InChIKeyJQLAVCHRYLBCGM-UHFFFAOYSA-N
MW426.54 g/mol
LogP2.07
Rot. Bonds5

About 2-[4-(1,3-benzodioxol-5-ylmethylcarbamothioyl)piperazin-1-yl]-N-methyl-N-phenylacetamide

2-[4-(1,3-benzodioxol-5-ylmethylcarbamothioyl)piperazin-1-yl]-N-methyl-N-phenylacetamide (PubChem CID 74227686) has the molecular formula C22H26N4O3S and a molecular weight of 426.54 g/mol. Its IUPAC name is 2-[4-(1,3-benzodioxol-5-ylmethylcarbamothioyl)piperazin-1-yl]-N-methyl-N-phenylacetamide.

Molecular Properties

Compound Name2-[4-(1,3-benzodioxol-5-ylmethylcarbamothioyl)piperazin-1-yl]-N-methyl-N-phenylacetamide
PubChem CID74227686
Molecular FormulaC22H26N4O3S
Molecular Weight426.54 g/mol
Exact Mass426.17
IUPAC Name2-[4-(1,3-benzodioxol-5-ylmethylcarbamothioyl)piperazin-1-yl]-N-methyl-N-phenylacetamide
SMILESCN(C(=O)CN1CCN(C(=S)NCc2ccc3c(c2)OCO3)CC1)c1ccccc1
InChIInChI=1S/C22H26N4O3S/c1-24(18-5-3-2-4-6-18)21(27)15-25-9-11-26(12-10-25)22(30)23-14-17-7-8-19-20(13-17)29-16-28-19/h2-8,13H,9-12,14-16H2,1H3,(H,23,30)
InChIKeyJQLAVCHRYLBCGM-UHFFFAOYSA-N
XLogP2.07
TPSA57.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.54
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)pyrrolidine-1-carbothioamide
CID 43384686
N-(1,3-benzodioxol-5-ylmethyl)-4-(2-chlorophenyl)piperazine-1-carbothioamide
CID 8626881
1-N-(1,3-benzodioxol-5-ylmethyl)-1-N'-methyl-1-N'-phenylcyclopropane-1,1-dicarboxamide
CID 108976433
N-(1,3-benzodioxol-5-ylmethyl)-2-(4-phenacylpiperazin-1-yl)acetamide
CID 11429359
N-(1,3-benzodioxol-5-ylmethyl)-4-pyridin-2-ylpiperazine-1-carbothioamide
CID 3857692
ethyl 1-(1,3-benzodioxol-5-ylmethylcarbamothioyl)piperidine-3-carboxylate
CID 23995673
4-(1,3-benzodioxol-5-ylmethyl)-N-phenylpiperazine-1-carbothioamide
CID 2260888
N-(1,3-benzodioxol-5-ylmethyl)-4-[2-(dimethylamino)ethyl]piperazine-1-carboxamide
CID 113105659
tert-butyl 4-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]piperazine-1-carboxylate
CID 34196458
2-(4-benzhydrylpiperazin-1-yl)-N-(1,3-benzodioxol-5-ylmethyl)acetamide
CID 2812559
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-phenyl-N-propan-2-ylacetamide
CID 8531578
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methyl-N-phenylacetamide
CID 18190703

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,3-benzodioxol-5-ylmethylcarbamothioyl)piperazin-1-yl]-N-methyl-N-phenylacetamide?
The IUPAC name of 2-[4-(1,3-benzodioxol-5-ylmethylcarbamothioyl)piperazin-1-yl]-N-methyl-N-phenylacetamide (CID 74227686) is 2-[4-(1,3-benzodioxol-5-ylmethylcarbamothioyl)piperazin-1-yl]-N-methyl-N-phenylacetamide.
What is the SMILES notation for 2-[4-(1,3-benzodioxol-5-ylmethylcarbamothioyl)piperazin-1-yl]-N-methyl-N-phenylacetamide?
The canonical SMILES for 2-[4-(1,3-benzodioxol-5-ylmethylcarbamothioyl)piperazin-1-yl]-N-methyl-N-phenylacetamide is CN(C(=O)CN1CCN(C(=S)NCc2ccc3c(c2)OCO3)CC1)c1ccccc1.
What is the InChIKey of 2-[4-(1,3-benzodioxol-5-ylmethylcarbamothioyl)piperazin-1-yl]-N-methyl-N-phenylacetamide?
The InChIKey is JQLAVCHRYLBCGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O3S/c1-24(18-5-3-2-4-6-18)21(27)15-25-9-11-26(12-10-25)22(30)23-14-17-7-8-19-20(13-17)29-16-28-19/h2-8,13H,9-12,14-16H2,1H3,(H,23,30).
What are the key properties of 2-[4-(1,3-benzodioxol-5-ylmethylcarbamothioyl)piperazin-1-yl]-N-methyl-N-phenylacetamide?
2-[4-(1,3-benzodioxol-5-ylmethylcarbamothioyl)piperazin-1-yl]-N-methyl-N-phenylacetamide has a molecular weight of 426.54 g/mol, XLogP of 2.07, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,3-benzodioxol-5-ylmethylcarbamothioyl)piperazin-1-yl]-N-methyl-N-phenylacetamide is sourced from PubChem (CID 74227686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).