2-(4-butanoylpiperazin-1-yl)-2-thiophen-2-ylacetonitrile

C14H19N3OS — CID 110349388

IUPAC2-(4-butanoylpiperazin-1-yl)-2-thiophen-2-ylacetonitrile
SMILESCCCC(=O)N1CCN(C(C#N)c2cccs2)CC1
InChIInChI=1S/C14H19N3OS/c1-2-4-14(18)17-8-6-16(7-9-17)12(11-15)13-5-3-10-19-13/h3,5,10,12H,2,4,6-9H2,1H3
InChIKeyYPQMPJBOOJUBHB-UHFFFAOYSA-N
MW277.39 g/mol
LogP2.26
Rot. Bonds4

About 2-(4-butanoylpiperazin-1-yl)-2-thiophen-2-ylacetonitrile

2-(4-butanoylpiperazin-1-yl)-2-thiophen-2-ylacetonitrile (PubChem CID 110349388) has the molecular formula C14H19N3OS and a molecular weight of 277.39 g/mol. Its IUPAC name is 2-(4-butanoylpiperazin-1-yl)-2-thiophen-2-ylacetonitrile.

Molecular Properties

Compound Name2-(4-butanoylpiperazin-1-yl)-2-thiophen-2-ylacetonitrile
PubChem CID110349388
Molecular FormulaC14H19N3OS
Molecular Weight277.39 g/mol
Exact Mass277.12
IUPAC Name2-(4-butanoylpiperazin-1-yl)-2-thiophen-2-ylacetonitrile
SMILESCCCC(=O)N1CCN(C(C#N)c2cccs2)CC1
InChIInChI=1S/C14H19N3OS/c1-2-4-14(18)17-8-6-16(7-9-17)12(11-15)13-5-3-10-19-13/h3,5,10,12H,2,4,6-9H2,1H3
InChIKeyYPQMPJBOOJUBHB-UHFFFAOYSA-N
XLogP2.26
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.39
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-(2-phenoxyacetyl)piperazin-1-yl]-2-thiophen-2-ylacetonitrile
CID 110349425
2-(4-butanoylpiperazin-1-yl)-2-(4-methylphenyl)acetonitrile
CID 110349765
2-(4-butanoylpiperazin-1-yl)-2-(4-ethylphenyl)acetonitrile
CID 110350349
(2S)-2-[4-[2-(2-ethylimidazol-1-yl)acetyl]piperazin-1-yl]-2-thiophen-2-ylacetonitrile
CID 99700858
(2R)-2-[4-[2-[(3R)-3-methylmorpholin-4-yl]acetyl]piperazin-1-yl]-2-thiophen-2-ylacetonitrile
CID 124845882
2-[4-(pyridine-4-carbonyl)piperazin-1-yl]-2-thiophen-2-ylacetonitrile
CID 110349439
2-(4-methylpiperazin-1-yl)-2-thiophen-2-ylacetonitrile;hydrochloride
CID 45261293
2-[4-[2-[3-(hydroxymethyl)pyrrolidin-1-yl]acetyl]piperazin-1-yl]-2-thiophen-2-ylacetonitrile
CID 75444793
2-[4-(3,4-dimethylbenzoyl)piperazin-1-yl]-2-thiophen-2-ylacetonitrile
CID 110349415
1-[4-(thiophene-2-carbonyl)piperazin-1-yl]butan-1-one
CID 60651403
(2S)-2-piperazin-1-yl-2-thiophen-2-ylacetonitrile
CID 8893243
2-(4-methylphenyl)-2-(4-pentanoylpiperazin-1-yl)acetonitrile
CID 110349768

Frequently Asked Questions

What is the IUPAC name of 2-(4-butanoylpiperazin-1-yl)-2-thiophen-2-ylacetonitrile?
The IUPAC name of 2-(4-butanoylpiperazin-1-yl)-2-thiophen-2-ylacetonitrile (CID 110349388) is 2-(4-butanoylpiperazin-1-yl)-2-thiophen-2-ylacetonitrile.
What is the SMILES notation for 2-(4-butanoylpiperazin-1-yl)-2-thiophen-2-ylacetonitrile?
The canonical SMILES for 2-(4-butanoylpiperazin-1-yl)-2-thiophen-2-ylacetonitrile is CCCC(=O)N1CCN(C(C#N)c2cccs2)CC1.
What is the InChIKey of 2-(4-butanoylpiperazin-1-yl)-2-thiophen-2-ylacetonitrile?
The InChIKey is YPQMPJBOOJUBHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3OS/c1-2-4-14(18)17-8-6-16(7-9-17)12(11-15)13-5-3-10-19-13/h3,5,10,12H,2,4,6-9H2,1H3.
What are the key properties of 2-(4-butanoylpiperazin-1-yl)-2-thiophen-2-ylacetonitrile?
2-(4-butanoylpiperazin-1-yl)-2-thiophen-2-ylacetonitrile has a molecular weight of 277.39 g/mol, XLogP of 2.26, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-butanoylpiperazin-1-yl)-2-thiophen-2-ylacetonitrile is sourced from PubChem (CID 110349388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).