2-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]sulfanylacetic acid

C16H20N2O5S — CID 2811605

IUPAC2-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]sulfanylacetic acid
SMILESO=C(O)CSCC(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C16H20N2O5S/c19-15(9-24-10-16(20)21)18-5-3-17(4-6-18)8-12-1-2-13-14(7-12)23-11-22-13/h1-2,7H,3-6,8-11H2,(H,20,21)
InChIKeyNTILITYGTUKPRE-UHFFFAOYSA-N
MW352.41 g/mol
LogP0.88
Rot. Bonds6

About 2-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]sulfanylacetic acid

2-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]sulfanylacetic acid (PubChem CID 2811605) has the molecular formula C16H20N2O5S and a molecular weight of 352.41 g/mol. Its IUPAC name is 2-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]sulfanylacetic acid
PubChem CID2811605
Molecular FormulaC16H20N2O5S
Molecular Weight352.41 g/mol
Exact Mass352.11
IUPAC Name2-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]sulfanylacetic acid
SMILESO=C(O)CSCC(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C16H20N2O5S/c19-15(9-24-10-16(20)21)18-5-3-17(4-6-18)8-12-1-2-13-14(7-12)23-11-22-13/h1-2,7H,3-6,8-11H2,(H,20,21)
InChIKeyNTILITYGTUKPRE-UHFFFAOYSA-N
XLogP0.88
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.41
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]sulfanylacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Pifarnine
CID 6436032
1-(3,4-Methylenedioxybenzyl)-4-(1-oxobutyl)piperazine
CID 198798
2-(4-Benzo[1,3]dioxol-5-ylmethyl-piperazin-1-yl)-acetamide
CID 862174
Piperazine, 1-(3,4-methylenedioxybenzyl)-4-(3-phenylallyl)-, (E)-
CID 792793
Piperazine, 1-methyl-4-(3,4-methylenedioxybenzyl)-
CID 763198
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] N-(4-methylpiperazin-1-yl)carbamodithioate
CID 137635478
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] N-(4-ethylpiperazin-1-yl)carbamodithioate
CID 137639460
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] N-piperidin-1-ylcarbamodithioate
CID 137642551
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] N-thiomorpholin-4-ylcarbamodithioate
CID 137662315
Ethyl 4-(1,3-benzodioxol-5-ylmethyl)-1-piperazinecarboxylate
CID 783485
N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-methylbenzyl)sulfanyl]acetamide
CID 2812444
1-[4-(1,3-Benzodioxol-5-ylmethyl)piperazin-1-yl]-2,2,2-trichloroethanone
CID 2905103

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]sulfanylacetic acid?
The IUPAC name of 2-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]sulfanylacetic acid (CID 2811605) is 2-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]sulfanylacetic acid.
What is the SMILES notation for 2-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]sulfanylacetic acid?
The canonical SMILES for 2-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]sulfanylacetic acid is O=C(O)CSCC(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1.
What is the InChIKey of 2-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]sulfanylacetic acid?
The InChIKey is NTILITYGTUKPRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O5S/c19-15(9-24-10-16(20)21)18-5-3-17(4-6-18)8-12-1-2-13-14(7-12)23-11-22-13/h1-2,7H,3-6,8-11H2,(H,20,21).
What are the key properties of 2-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]sulfanylacetic acid?
2-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]sulfanylacetic acid has a molecular weight of 352.41 g/mol, XLogP of 0.88, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]sulfanylacetic acid is sourced from PubChem (CID 2811605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).