3-(1,3-benzodioxol-5-yl)-1-(3-methylpiperazin-4-id-1-yl)-3-thiophen-2-ylpropan-1-one;rubidium(1+)

C19H21N2O3RbS — CID 144552270

IUPAC3-(1,3-benzodioxol-5-yl)-1-(3-methylpiperazin-4-id-1-yl)-3-thiophen-2-ylpropan-1-one;rubidium(1+)
SMILESCC1CN(C(=O)CC(c2ccc3c(c2)OCO3)c2cccs2)CC[N-]1.[Rb+]
InChIInChI=1S/C19H21N2O3S.Rb/c1-13-11-21(7-6-20-13)19(22)10-15(18-3-2-8-25-18)14-4-5-16-17(9-14)24-12-23-16;/h2-5,8-9,13,15H,6-7,10-12H2,1H3;/q-1;+1
InChIKeyDFNQUVKPXFVWAG-UHFFFAOYSA-N
MW442.92 g/mol
LogP0.61
Rot. Bonds4

About 3-(1,3-benzodioxol-5-yl)-1-(3-methylpiperazin-4-id-1-yl)-3-thiophen-2-ylpropan-1-one;rubidium(1+)

3-(1,3-benzodioxol-5-yl)-1-(3-methylpiperazin-4-id-1-yl)-3-thiophen-2-ylpropan-1-one;rubidium(1+) (PubChem CID 144552270) has the molecular formula C19H21N2O3RbS and a molecular weight of 442.92 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-1-(3-methylpiperazin-4-id-1-yl)-3-thiophen-2-ylpropan-1-one;rubidium(1+).

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-1-(3-methylpiperazin-4-id-1-yl)-3-thiophen-2-ylpropan-1-one;rubidium(1+)
PubChem CID144552270
Molecular FormulaC19H21N2O3RbS
Molecular Weight442.92 g/mol
Exact Mass442.04
IUPAC Name3-(1,3-benzodioxol-5-yl)-1-(3-methylpiperazin-4-id-1-yl)-3-thiophen-2-ylpropan-1-one;rubidium(1+)
SMILESCC1CN(C(=O)CC(c2ccc3c(c2)OCO3)c2cccs2)CC[N-]1.[Rb+]
InChIInChI=1S/C19H21N2O3S.Rb/c1-13-11-21(7-6-20-13)19(22)10-15(18-3-2-8-25-18)14-4-5-16-17(9-14)24-12-23-16;/h2-5,8-9,13,15H,6-7,10-12H2,1H3;/q-1;+1
InChIKeyDFNQUVKPXFVWAG-UHFFFAOYSA-N
XLogP0.61
TPSA52.87 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.92
LogP ≤ 50.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-(4-fluorophenyl)-1-(2-methylmorpholin-4-yl)-3-thiophen-2-ylpropan-1-one
CID 71510686
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CID 46943399
3-(1,3-benzodioxol-5-yl)-1-morpholin-4-yl-3-phenylpropan-1-one
CID 45197792
(3R)-1-(azepan-1-yl)-3-(1,3-benzodioxol-5-yl)-3-phenylpropan-1-one
CID 26333026
1-(3,5-dimethylpiperidin-1-yl)-3-(4-fluorophenyl)-3-thiophen-2-ylpropan-1-one
CID 71510684
3-(4-fluorophenyl)-1-(3-methylpiperazin-1-yl)-3-thiophen-2-ylpropan-1-one
CID 71510824
3-(1,3-benzodioxol-5-yl)-1-(3,5-dimethylpiperidin-1-yl)-3-(4-fluoro-2-hydroxyphenyl)propan-1-one
CID 89475307
3-[3-(1,3-benzodioxol-5-yl)-3-phenylpropanoyl]-1,3-oxazolidin-2-one
CID 10735812
3-(1,3-benzodioxol-5-yl)-1-(2,6-dimethylmorpholin-4-yl)-3-(7-ethyl-1H-indol-3-yl)propan-1-one
CID 42802324
3-(1,3-benzodioxol-5-yl)-1-(3,5-dimethylpiperidin-1-yl)-3-(6-hydroxy-4-methoxy-1-benzofuran-5-yl)propan-1-one
CID 89475303
N-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-2-[[(R)-(4-methylphenyl)-thiophen-2-ylmethyl]amino]acetamide
CID 8868036
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CID 36614749

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-1-(3-methylpiperazin-4-id-1-yl)-3-thiophen-2-ylpropan-1-one;rubidium(1+)?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-1-(3-methylpiperazin-4-id-1-yl)-3-thiophen-2-ylpropan-1-one;rubidium(1+) (CID 144552270) is 3-(1,3-benzodioxol-5-yl)-1-(3-methylpiperazin-4-id-1-yl)-3-thiophen-2-ylpropan-1-one;rubidium(1+).
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-1-(3-methylpiperazin-4-id-1-yl)-3-thiophen-2-ylpropan-1-one;rubidium(1+)?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-1-(3-methylpiperazin-4-id-1-yl)-3-thiophen-2-ylpropan-1-one;rubidium(1+) is CC1CN(C(=O)CC(c2ccc3c(c2)OCO3)c2cccs2)CC[N-]1.[Rb+].
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-1-(3-methylpiperazin-4-id-1-yl)-3-thiophen-2-ylpropan-1-one;rubidium(1+)?
The InChIKey is DFNQUVKPXFVWAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N2O3S.Rb/c1-13-11-21(7-6-20-13)19(22)10-15(18-3-2-8-25-18)14-4-5-16-17(9-14)24-12-23-16;/h2-5,8-9,13,15H,6-7,10-12H2,1H3;/q-1;+1.
What are the key properties of 3-(1,3-benzodioxol-5-yl)-1-(3-methylpiperazin-4-id-1-yl)-3-thiophen-2-ylpropan-1-one;rubidium(1+)?
3-(1,3-benzodioxol-5-yl)-1-(3-methylpiperazin-4-id-1-yl)-3-thiophen-2-ylpropan-1-one;rubidium(1+) has a molecular weight of 442.92 g/mol, XLogP of 0.61, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-1-(3-methylpiperazin-4-id-1-yl)-3-thiophen-2-ylpropan-1-one;rubidium(1+) is sourced from PubChem (CID 144552270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).