1,3-benzodioxol-5-ylmethyl-methyl-[2-oxo-2-[4-(thiophen-2-ylmethyl)piperazin-4-ium-1-yl]ethyl]azanium

C20H27N3O3S+2 — CID 8924305

IUPAC1,3-benzodioxol-5-ylmethyl-methyl-[2-oxo-2-[4-(thiophen-2-ylmethyl)piperazin-4-ium-1-yl]ethyl]azanium
SMILESC[NH+](CC(=O)N1CC[NH+](Cc2cccs2)CC1)Cc1ccc2c(c1)OCO2
InChIInChI=1S/C20H25N3O3S/c1-21(12-16-4-5-18-19(11-16)26-15-25-18)14-20(24)23-8-6-22(7-9-23)13-17-3-2-10-27-17/h2-5,10-11H,6-9,12-15H2,1H3/p+2
InChIKeyNCRUEDOKIZFEPT-UHFFFAOYSA-P
MW389.52 g/mol
LogP-0.58
Rot. Bonds6

About 1,3-benzodioxol-5-ylmethyl-methyl-[2-oxo-2-[4-(thiophen-2-ylmethyl)piperazin-4-ium-1-yl]ethyl]azanium

1,3-benzodioxol-5-ylmethyl-methyl-[2-oxo-2-[4-(thiophen-2-ylmethyl)piperazin-4-ium-1-yl]ethyl]azanium (PubChem CID 8924305) has the molecular formula C20H27N3O3S+2 and a molecular weight of 389.52 g/mol. Its IUPAC name is 1,3-benzodioxol-5-ylmethyl-methyl-[2-oxo-2-[4-(thiophen-2-ylmethyl)piperazin-4-ium-1-yl]ethyl]azanium.

Molecular Properties

Compound Name1,3-benzodioxol-5-ylmethyl-methyl-[2-oxo-2-[4-(thiophen-2-ylmethyl)piperazin-4-ium-1-yl]ethyl]azanium
PubChem CID8924305
Molecular FormulaC20H27N3O3S+2
Molecular Weight389.52 g/mol
Exact Mass389.18
IUPAC Name1,3-benzodioxol-5-ylmethyl-methyl-[2-oxo-2-[4-(thiophen-2-ylmethyl)piperazin-4-ium-1-yl]ethyl]azanium
SMILESC[NH+](CC(=O)N1CC[NH+](Cc2cccs2)CC1)Cc1ccc2c(c1)OCO2
InChIInChI=1S/C20H25N3O3S/c1-21(12-16-4-5-18-19(11-16)26-15-25-18)14-20(24)23-8-6-22(7-9-23)13-17-3-2-10-27-17/h2-5,10-11H,6-9,12-15H2,1H3/p+2
InChIKeyNCRUEDOKIZFEPT-UHFFFAOYSA-P
XLogP-0.58
TPSA47.65 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.52
LogP ≤ 5-0.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1,3-benzodioxol-5-ylmethyl-methyl-[2-oxo-2-[4-(thiophen-2-ylmethyl)piperazin-4-ium-1-yl]ethyl]azanium with MolForge

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Related Compounds

[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-2-oxoethyl]-[(5-chlorothiophen-2-yl)methyl]-methylazanium
CID 8787168
1,3-benzodioxol-5-ylmethyl-[2-[[(R)-(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl]-methylazanium
CID 8924790
2-chloro-1-[4-(thiophen-2-ylmethyl)piperazin-4-ium-1-yl]ethanone
CID 7131789
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-2-(4-methylpiperidin-1-ium-1-yl)ethanone
CID 8558048
[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-2-oxoethyl]-cyclopropyl-[(4-fluorophenyl)methyl]azanium
CID 8906548
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-(2,3,4,5,6-pentafluorophenyl)methanone
CID 7310180
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-(5-methylfuran-2-yl)methanone
CID 4746192
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-2-(2-phenylphenoxy)ethanone
CID 2530849
[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-2-oxoethyl]-[(1S)-1-(furan-2-yl)ethyl]azanium
CID 8921763
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-(4-tert-butylphenyl)methanone
CID 7297614
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 2010985
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-(4-propan-2-ylphenyl)methanone
CID 4748705

Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxol-5-ylmethyl-methyl-[2-oxo-2-[4-(thiophen-2-ylmethyl)piperazin-4-ium-1-yl]ethyl]azanium?
The IUPAC name of 1,3-benzodioxol-5-ylmethyl-methyl-[2-oxo-2-[4-(thiophen-2-ylmethyl)piperazin-4-ium-1-yl]ethyl]azanium (CID 8924305) is 1,3-benzodioxol-5-ylmethyl-methyl-[2-oxo-2-[4-(thiophen-2-ylmethyl)piperazin-4-ium-1-yl]ethyl]azanium.
What is the SMILES notation for 1,3-benzodioxol-5-ylmethyl-methyl-[2-oxo-2-[4-(thiophen-2-ylmethyl)piperazin-4-ium-1-yl]ethyl]azanium?
The canonical SMILES for 1,3-benzodioxol-5-ylmethyl-methyl-[2-oxo-2-[4-(thiophen-2-ylmethyl)piperazin-4-ium-1-yl]ethyl]azanium is C[NH+](CC(=O)N1CC[NH+](Cc2cccs2)CC1)Cc1ccc2c(c1)OCO2.
What is the InChIKey of 1,3-benzodioxol-5-ylmethyl-methyl-[2-oxo-2-[4-(thiophen-2-ylmethyl)piperazin-4-ium-1-yl]ethyl]azanium?
The InChIKey is NCRUEDOKIZFEPT-UHFFFAOYSA-P. The full InChI is InChI=1S/C20H25N3O3S/c1-21(12-16-4-5-18-19(11-16)26-15-25-18)14-20(24)23-8-6-22(7-9-23)13-17-3-2-10-27-17/h2-5,10-11H,6-9,12-15H2,1H3/p+2.
What are the key properties of 1,3-benzodioxol-5-ylmethyl-methyl-[2-oxo-2-[4-(thiophen-2-ylmethyl)piperazin-4-ium-1-yl]ethyl]azanium?
1,3-benzodioxol-5-ylmethyl-methyl-[2-oxo-2-[4-(thiophen-2-ylmethyl)piperazin-4-ium-1-yl]ethyl]azanium has a molecular weight of 389.52 g/mol, XLogP of -0.58, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzodioxol-5-ylmethyl-methyl-[2-oxo-2-[4-(thiophen-2-ylmethyl)piperazin-4-ium-1-yl]ethyl]azanium is sourced from PubChem (CID 8924305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).