(4-ethoxyphenyl)methyl-methyl-[2-oxo-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethyl]azanium

C21H28N3O3S+ — CID 8554666

IUPAC(4-ethoxyphenyl)methyl-methyl-[2-oxo-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethyl]azanium
SMILESCCOc1ccc(C[NH+](C)CC(=O)N2CCN(C(=O)c3cccs3)CC2)cc1
InChIInChI=1S/C21H27N3O3S/c1-3-27-18-8-6-17(7-9-18)15-22(2)16-20(25)23-10-12-24(13-11-23)21(26)19-5-4-14-28-19/h4-9,14H,3,10-13,15-16H2,1-2H3/p+1
InChIKeyGWRJRIXOJUBLGF-UHFFFAOYSA-O
MW402.54 g/mol
LogP1.15
Rot. Bonds7

About (4-ethoxyphenyl)methyl-methyl-[2-oxo-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethyl]azanium

(4-ethoxyphenyl)methyl-methyl-[2-oxo-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethyl]azanium (PubChem CID 8554666) has the molecular formula C21H28N3O3S+ and a molecular weight of 402.54 g/mol. Its IUPAC name is (4-ethoxyphenyl)methyl-methyl-[2-oxo-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethyl]azanium.

Molecular Properties

Compound Name(4-ethoxyphenyl)methyl-methyl-[2-oxo-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethyl]azanium
PubChem CID8554666
Molecular FormulaC21H28N3O3S+
Molecular Weight402.54 g/mol
Exact Mass402.18
IUPAC Name(4-ethoxyphenyl)methyl-methyl-[2-oxo-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethyl]azanium
SMILESCCOc1ccc(C[NH+](C)CC(=O)N2CCN(C(=O)c3cccs3)CC2)cc1
InChIInChI=1S/C21H27N3O3S/c1-3-27-18-8-6-17(7-9-18)15-22(2)16-20(25)23-10-12-24(13-11-23)21(26)19-5-4-14-28-19/h4-9,14H,3,10-13,15-16H2,1-2H3/p+1
InChIKeyGWRJRIXOJUBLGF-UHFFFAOYSA-O
XLogP1.15
TPSA54.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.54
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (4-ethoxyphenyl)methyl-methyl-[2-oxo-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethyl]azanium with MolForge

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Related Compounds

2-(4-ethoxyphenyl)-N-[1-(thiophene-2-carbonyl)piperidin-4-yl]acetamide
CID 108553957
(5-chlorothiophen-2-yl)methyl-methyl-[2-oxo-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethyl]azanium
CID 8556076
ethyl 4-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]butanoate
CID 108569593
2-(2-ethoxyphenoxy)-1-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethanone
CID 108535595
1-[4-(thiophene-2-carbonyl)piperazin-1-yl]butan-1-one
CID 60651403
N-[1-[2-(4-ethoxyphenyl)acetyl]piperidin-4-yl]thiophene-2-carboxamide
CID 108555920
2-(2-ethoxyphenoxy)-1-[4-(thiophene-2-carbonyl)-1,4-diazepan-1-yl]ethanone
CID 108546420
4-[2-oxo-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethoxy]benzamide
CID 8608210
(4-methylpiperazin-1-yl)-thiophen-2-ylmethanone;propane
CID 142296627
2-phenoxy-1-[4-(thiophene-2-carbonyl)-1,4-diazepan-1-yl]ethanone
CID 110798120
(3R)-1-(4-ethoxyphenyl)-3-methyl-4-(thiophene-2-carbonyl)piperazin-2-one
CID 93292435
4-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]butanoic acid
CID 28708467

Frequently Asked Questions

What is the IUPAC name of (4-ethoxyphenyl)methyl-methyl-[2-oxo-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethyl]azanium?
The IUPAC name of (4-ethoxyphenyl)methyl-methyl-[2-oxo-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethyl]azanium (CID 8554666) is (4-ethoxyphenyl)methyl-methyl-[2-oxo-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethyl]azanium.
What is the SMILES notation for (4-ethoxyphenyl)methyl-methyl-[2-oxo-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethyl]azanium?
The canonical SMILES for (4-ethoxyphenyl)methyl-methyl-[2-oxo-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethyl]azanium is CCOc1ccc(C[NH+](C)CC(=O)N2CCN(C(=O)c3cccs3)CC2)cc1.
What is the InChIKey of (4-ethoxyphenyl)methyl-methyl-[2-oxo-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethyl]azanium?
The InChIKey is GWRJRIXOJUBLGF-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H27N3O3S/c1-3-27-18-8-6-17(7-9-18)15-22(2)16-20(25)23-10-12-24(13-11-23)21(26)19-5-4-14-28-19/h4-9,14H,3,10-13,15-16H2,1-2H3/p+1.
What are the key properties of (4-ethoxyphenyl)methyl-methyl-[2-oxo-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethyl]azanium?
(4-ethoxyphenyl)methyl-methyl-[2-oxo-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethyl]azanium has a molecular weight of 402.54 g/mol, XLogP of 1.15, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethoxyphenyl)methyl-methyl-[2-oxo-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethyl]azanium is sourced from PubChem (CID 8554666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).