2-[5-[(E)-2-[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]ethenyl]thiophen-2-yl]ethyl acetate

C21H25N3O3S — CID 58181289

IUPAC2-[5-[(E)-2-[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]ethenyl]thiophen-2-yl]ethyl acetate
SMILESCC(=O)OCCc1ccc(/C=C/c2ccc(N3CCN(C(C)=O)CC3)cn2)s1
InChIInChI=1S/C21H25N3O3S/c1-16(25)23-10-12-24(13-11-23)19-5-3-18(22-15-19)4-6-20-7-8-21(28-20)9-14-27-17(2)26/h3-8,15H,9-14H2,1-2H3/b6-4+
InChIKeyQZEYXDCISMQWJZ-GQCTYLIASA-N
MW399.52 g/mol
LogP3.09
Rot. Bonds6

About 2-[5-[(E)-2-[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]ethenyl]thiophen-2-yl]ethyl acetate

2-[5-[(E)-2-[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]ethenyl]thiophen-2-yl]ethyl acetate (PubChem CID 58181289) has the molecular formula C21H25N3O3S and a molecular weight of 399.52 g/mol. Its IUPAC name is 2-[5-[(E)-2-[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]ethenyl]thiophen-2-yl]ethyl acetate.

Molecular Properties

Compound Name2-[5-[(E)-2-[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]ethenyl]thiophen-2-yl]ethyl acetate
PubChem CID58181289
Molecular FormulaC21H25N3O3S
Molecular Weight399.52 g/mol
Exact Mass399.16
IUPAC Name2-[5-[(E)-2-[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]ethenyl]thiophen-2-yl]ethyl acetate
SMILESCC(=O)OCCc1ccc(/C=C/c2ccc(N3CCN(C(C)=O)CC3)cn2)s1
InChIInChI=1S/C21H25N3O3S/c1-16(25)23-10-12-24(13-11-23)19-5-3-18(22-15-19)4-6-20-7-8-21(28-20)9-14-27-17(2)26/h3-8,15H,9-14H2,1-2H3/b6-4+
InChIKeyQZEYXDCISMQWJZ-GQCTYLIASA-N
XLogP3.09
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.52
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[5-[2-[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]ethyl]thiophen-2-yl]ethyl N-aminocarbamate
CID 67267295
5-[2-[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]ethyl]thiophene-2-carbohydrazide;tert-butyl formate
CID 174614422
1-[4-[6-[2-[5-[amino(ethyl)amino]thiophen-2-yl]ethyl]-3-pyridinyl]piperazin-1-yl]ethanone
CID 174614522
2-[5-(2-acetyloxyethyl)thiophen-2-yl]ethyl acetate
CID 175462165
[5-[2-[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]ethyl]thiophen-2-yl] propanoate
CID 91363189
ethyl 4-[5-(4-acetylpiperazin-1-yl)pyridine-2-carbonyl]piperazine-1-carboxylate
CID 109187379
1-[4-[6-[2-[4-(aminomethyl)phenyl]ethyl]-3-pyridinyl]piperazin-1-yl]ethanone
CID 58181336
1-[4-[6-[(1R)-1-aminoethyl]-3-pyridinyl]piperazin-1-yl]ethanone
CID 83122375
tert-butyl 4-[6-[(E)-2-[4-(2-hydroxyethyl)phenyl]ethenyl]-3-pyridinyl]piperazine-1-carboxylate
CID 67266646
1-[4-[6-(2,2-dimethylpropyl)-3-pyridinyl]piperazin-1-yl]ethanone
CID 135157721
5-(4-acetylpiperazin-1-yl)-N-(2-methoxyethyl)pyridine-2-carboxamide
CID 109183834
1-[4-[6-[(1S)-1-hydroxyethyl]-3-pyridinyl]piperazin-1-yl]ethanone
CID 83131846

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(E)-2-[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]ethenyl]thiophen-2-yl]ethyl acetate?
The IUPAC name of 2-[5-[(E)-2-[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]ethenyl]thiophen-2-yl]ethyl acetate (CID 58181289) is 2-[5-[(E)-2-[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]ethenyl]thiophen-2-yl]ethyl acetate.
What is the SMILES notation for 2-[5-[(E)-2-[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]ethenyl]thiophen-2-yl]ethyl acetate?
The canonical SMILES for 2-[5-[(E)-2-[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]ethenyl]thiophen-2-yl]ethyl acetate is CC(=O)OCCc1ccc(/C=C/c2ccc(N3CCN(C(C)=O)CC3)cn2)s1.
What is the InChIKey of 2-[5-[(E)-2-[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]ethenyl]thiophen-2-yl]ethyl acetate?
The InChIKey is QZEYXDCISMQWJZ-GQCTYLIASA-N. The full InChI is InChI=1S/C21H25N3O3S/c1-16(25)23-10-12-24(13-11-23)19-5-3-18(22-15-19)4-6-20-7-8-21(28-20)9-14-27-17(2)26/h3-8,15H,9-14H2,1-2H3/b6-4+.
What are the key properties of 2-[5-[(E)-2-[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]ethenyl]thiophen-2-yl]ethyl acetate?
2-[5-[(E)-2-[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]ethenyl]thiophen-2-yl]ethyl acetate has a molecular weight of 399.52 g/mol, XLogP of 3.09, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(E)-2-[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]ethenyl]thiophen-2-yl]ethyl acetate is sourced from PubChem (CID 58181289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).