1-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone

C25H31N3O2S — CID 26551436

IUPAC1-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone
SMILESCOc1ccccc1N1CCN(CC(=O)c2cc(C)n(CCc3cccs3)c2C)CC1
InChIInChI=1S/C25H31N3O2S/c1-19-17-22(20(2)28(19)11-10-21-7-6-16-31-21)24(29)18-26-12-14-27(15-13-26)23-8-4-5-9-25(23)30-3/h4-9,16-17H,10-15,18H2,1-3H3
InChIKeyOJGHWBALARMLBV-UHFFFAOYSA-N
MW437.61 g/mol
LogP4.42
Rot. Bonds8

About 1-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone

1-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone (PubChem CID 26551436) has the molecular formula C25H31N3O2S and a molecular weight of 437.61 g/mol. Its IUPAC name is 1-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone
PubChem CID26551436
Molecular FormulaC25H31N3O2S
Molecular Weight437.61 g/mol
Exact Mass437.21
IUPAC Name1-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone
SMILESCOc1ccccc1N1CCN(CC(=O)c2cc(C)n(CCc3cccs3)c2C)CC1
InChIInChI=1S/C25H31N3O2S/c1-19-17-22(20(2)28(19)11-10-21-7-6-16-31-21)24(29)18-26-12-14-27(15-13-26)23-8-4-5-9-25(23)30-3/h4-9,16-17H,10-15,18H2,1-3H3
InChIKeyOJGHWBALARMLBV-UHFFFAOYSA-N
XLogP4.42
TPSA37.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.61
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-(4-ethylpiperazin-1-yl)ethanone
CID 86909772
1-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-[4-(2-oxo-2-piperidin-1-ylethyl)piperazin-1-yl]ethanone
CID 55461742
2-[4-[2-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-oxoethyl]piperazin-1-yl]-N-propan-2-ylacetamide
CID 78817647
2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(2-thiophen-2-ylethyl)acetamide
CID 9026865
N'-[2-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-oxoethoxy]-2-methoxybenzenecarboximidamide
CID 55501090
1-(2-methoxyphenyl)-4-(thiophen-2-ylmethyl)piperazine
CID 763703
ethyl 4-[2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl]piperazine-1-carboxylate
CID 9431041
1-[1-[(3S)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone
CID 26551442
1-[2,5-dimethyl-1-(2-phenylethyl)pyrrol-3-yl]-2-thiomorpholin-4-ylethanone
CID 56524842
1-[2-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-oxoethyl]-3-propan-2-ylimidazolidine-2,4,5-trione
CID 7681384
3-[2-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-oxoethyl]-5,5-dimethylimidazolidine-2,4-dione
CID 7545418
[2-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-oxoethyl] 2-phenylacetate
CID 55372429

Frequently Asked Questions

What is the IUPAC name of 1-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone?
The IUPAC name of 1-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone (CID 26551436) is 1-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone?
The canonical SMILES for 1-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone is COc1ccccc1N1CCN(CC(=O)c2cc(C)n(CCc3cccs3)c2C)CC1.
What is the InChIKey of 1-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone?
The InChIKey is OJGHWBALARMLBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O2S/c1-19-17-22(20(2)28(19)11-10-21-7-6-16-31-21)24(29)18-26-12-14-27(15-13-26)23-8-4-5-9-25(23)30-3/h4-9,16-17H,10-15,18H2,1-3H3.
What are the key properties of 1-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone?
1-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone has a molecular weight of 437.61 g/mol, XLogP of 4.42, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 26551436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).