2-(2-phenylphenoxy)-1-[4-(thiophen-3-ylmethyl)piperazin-4-ium-1-yl]ethanone

C23H25N2O2S+ — CID 9180755

IUPAC2-(2-phenylphenoxy)-1-[4-(thiophen-3-ylmethyl)piperazin-4-ium-1-yl]ethanone
SMILESO=C(COc1ccccc1-c1ccccc1)N1CC[NH+](Cc2ccsc2)CC1
InChIInChI=1S/C23H24N2O2S/c26-23(25-13-11-24(12-14-25)16-19-10-15-28-18-19)17-27-22-9-5-4-8-21(22)20-6-2-1-3-7-20/h1-10,15,18H,11-14,16-17H2/p+1
InChIKeyBVHLIUZHFNLVPD-UHFFFAOYSA-O
MW393.53 g/mol
LogP2.72
Rot. Bonds6

About 2-(2-phenylphenoxy)-1-[4-(thiophen-3-ylmethyl)piperazin-4-ium-1-yl]ethanone

2-(2-phenylphenoxy)-1-[4-(thiophen-3-ylmethyl)piperazin-4-ium-1-yl]ethanone (PubChem CID 9180755) has the molecular formula C23H25N2O2S+ and a molecular weight of 393.53 g/mol. Its IUPAC name is 2-(2-phenylphenoxy)-1-[4-(thiophen-3-ylmethyl)piperazin-4-ium-1-yl]ethanone.

Molecular Properties

Compound Name2-(2-phenylphenoxy)-1-[4-(thiophen-3-ylmethyl)piperazin-4-ium-1-yl]ethanone
PubChem CID9180755
Molecular FormulaC23H25N2O2S+
Molecular Weight393.53 g/mol
Exact Mass393.16
IUPAC Name2-(2-phenylphenoxy)-1-[4-(thiophen-3-ylmethyl)piperazin-4-ium-1-yl]ethanone
SMILESO=C(COc1ccccc1-c1ccccc1)N1CC[NH+](Cc2ccsc2)CC1
InChIInChI=1S/C23H24N2O2S/c26-23(25-13-11-24(12-14-25)16-19-10-15-28-18-19)17-27-22-9-5-4-8-21(22)20-6-2-1-3-7-20/h1-10,15,18H,11-14,16-17H2/p+1
InChIKeyBVHLIUZHFNLVPD-UHFFFAOYSA-O
XLogP2.72
TPSA33.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.53
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2-phenylphenoxy)-1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]ethanone
CID 9180756
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-2-(2-phenylphenoxy)ethanone
CID 2530849
2-[4-(1,3-dithiolan-2-yl)phenoxy]-1-[4-(thiophen-3-ylmethyl)piperazin-4-ium-1-yl]ethanone
CID 9181685
1-(4-acetylpiperazin-1-yl)-2-(2-phenylphenoxy)ethanone
CID 35741660
N,N-dimethyl-1-[2-(2-phenylphenoxy)acetyl]piperidine-4-carboxamide
CID 78779545
4-[2-[1-[2-(2-phenylphenoxy)acetyl]piperidin-4-yl]ethyl]benzoic acid
CID 140911738
1-(4-benzylpiperazin-4-ium-1-yl)-2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethanone
CID 8551288
(E)-3-(3-fluoro-4-methoxyphenyl)-1-[4-(thiophen-3-ylmethyl)piperazin-4-ium-1-yl]prop-2-en-1-one
CID 9181743
2-phenoxy-1-[4-(pyridin-3-ylmethyl)piperazin-4-ium-1-yl]ethanone
CID 4742818
2-[2-oxo-2-[4-[(4-propan-2-ylphenyl)methyl]piperazin-4-ium-1-yl]ethoxy]benzamide
CID 9092886
1-[4-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]-2-(2-phenylphenoxy)ethanone
CID 140911761
N-[(2S)-3-methyl-1-oxo-1-[4-(thiophen-3-ylmethyl)piperazin-4-ium-1-yl]butan-2-yl]-2-phenylacetamide
CID 9181064

Frequently Asked Questions

What is the IUPAC name of 2-(2-phenylphenoxy)-1-[4-(thiophen-3-ylmethyl)piperazin-4-ium-1-yl]ethanone?
The IUPAC name of 2-(2-phenylphenoxy)-1-[4-(thiophen-3-ylmethyl)piperazin-4-ium-1-yl]ethanone (CID 9180755) is 2-(2-phenylphenoxy)-1-[4-(thiophen-3-ylmethyl)piperazin-4-ium-1-yl]ethanone.
What is the SMILES notation for 2-(2-phenylphenoxy)-1-[4-(thiophen-3-ylmethyl)piperazin-4-ium-1-yl]ethanone?
The canonical SMILES for 2-(2-phenylphenoxy)-1-[4-(thiophen-3-ylmethyl)piperazin-4-ium-1-yl]ethanone is O=C(COc1ccccc1-c1ccccc1)N1CC[NH+](Cc2ccsc2)CC1.
What is the InChIKey of 2-(2-phenylphenoxy)-1-[4-(thiophen-3-ylmethyl)piperazin-4-ium-1-yl]ethanone?
The InChIKey is BVHLIUZHFNLVPD-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H24N2O2S/c26-23(25-13-11-24(12-14-25)16-19-10-15-28-18-19)17-27-22-9-5-4-8-21(22)20-6-2-1-3-7-20/h1-10,15,18H,11-14,16-17H2/p+1.
What are the key properties of 2-(2-phenylphenoxy)-1-[4-(thiophen-3-ylmethyl)piperazin-4-ium-1-yl]ethanone?
2-(2-phenylphenoxy)-1-[4-(thiophen-3-ylmethyl)piperazin-4-ium-1-yl]ethanone has a molecular weight of 393.53 g/mol, XLogP of 2.72, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-phenylphenoxy)-1-[4-(thiophen-3-ylmethyl)piperazin-4-ium-1-yl]ethanone is sourced from PubChem (CID 9180755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).