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

C20H29N3OS — CID 86909772

IUPAC1-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-(4-ethylpiperazin-1-yl)ethanone
SMILESCCN1CCN(CC(=O)c2cc(C)n(CCc3cccs3)c2C)CC1
InChIInChI=1S/C20H29N3OS/c1-4-21-9-11-22(12-10-21)15-20(24)19-14-16(2)23(17(19)3)8-7-18-6-5-13-25-18/h5-6,13-14H,4,7-12,15H2,1-3H3
InChIKeyVCGRHMPXHCVVSE-UHFFFAOYSA-N
MW359.54 g/mol
LogP3.23
Rot. Bonds7

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

1-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-(4-ethylpiperazin-1-yl)ethanone (PubChem CID 86909772) has the molecular formula C20H29N3OS and a molecular weight of 359.54 g/mol. Its IUPAC name is 1-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-(4-ethylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name1-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-(4-ethylpiperazin-1-yl)ethanone
PubChem CID86909772
Molecular FormulaC20H29N3OS
Molecular Weight359.54 g/mol
Exact Mass359.20
IUPAC Name1-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-(4-ethylpiperazin-1-yl)ethanone
SMILESCCN1CCN(CC(=O)c2cc(C)n(CCc3cccs3)c2C)CC1
InChIInChI=1S/C20H29N3OS/c1-4-21-9-11-22(12-10-21)15-20(24)19-14-16(2)23(17(19)3)8-7-18-6-5-13-25-18/h5-6,13-14H,4,7-12,15H2,1-3H3
InChIKeyVCGRHMPXHCVVSE-UHFFFAOYSA-N
XLogP3.23
TPSA28.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.54
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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
1-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone
CID 26551436
ethyl 4-[2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl]piperazine-1-carboxylate
CID 9431041
1-butyl-3-[2-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-oxoethyl]imidazolidine-2,4,5-trione
CID 16560415
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
3-[2-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-oxoethyl]-1,3-diazaspiro[4.6]undecane-2,4-dione
CID 8522020
1-[2-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-oxoethyl]-3-methylurea
CID 53498545
1-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-(5-pyridin-4-ylpyrazol-1-yl)ethanone
CID 56539477
1-[2,5-dimethyl-1-(2-phenylethyl)pyrrol-3-yl]-2-thiomorpholin-4-ylethanone
CID 56524842
3-[2-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-oxoethyl]thieno[2,3-d]pyrimidin-4-one
CID 8594545

Frequently Asked Questions

What is the IUPAC name of 1-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-(4-ethylpiperazin-1-yl)ethanone?
The IUPAC name of 1-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-(4-ethylpiperazin-1-yl)ethanone (CID 86909772) is 1-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-(4-ethylpiperazin-1-yl)ethanone.
What is the SMILES notation for 1-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-(4-ethylpiperazin-1-yl)ethanone?
The canonical SMILES for 1-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-(4-ethylpiperazin-1-yl)ethanone is CCN1CCN(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-ethylpiperazin-1-yl)ethanone?
The InChIKey is VCGRHMPXHCVVSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3OS/c1-4-21-9-11-22(12-10-21)15-20(24)19-14-16(2)23(17(19)3)8-7-18-6-5-13-25-18/h5-6,13-14H,4,7-12,15H2,1-3H3.
What are the key properties of 1-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-(4-ethylpiperazin-1-yl)ethanone?
1-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-(4-ethylpiperazin-1-yl)ethanone has a molecular weight of 359.54 g/mol, XLogP of 3.23, 7 rotatable bonds, 0 hydrogen bond donors, and 5 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-ethylpiperazin-1-yl)ethanone is sourced from PubChem (CID 86909772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).