2-[4-(2-phenoxyacetyl)piperazin-1-yl]-2-thiophen-2-ylacetonitrile

C18H19N3O2S — CID 110349425

IUPAC2-[4-(2-phenoxyacetyl)piperazin-1-yl]-2-thiophen-2-ylacetonitrile
SMILESN#CC(c1cccs1)N1CCN(C(=O)COc2ccccc2)CC1
InChIInChI=1S/C18H19N3O2S/c19-13-16(17-7-4-12-24-17)20-8-10-21(11-9-20)18(22)14-23-15-5-2-1-3-6-15/h1-7,12,16H,8-11,14H2
InChIKeyHEYJRIQOIXMYSR-UHFFFAOYSA-N
MW341.44 g/mol
LogP2.54
Rot. Bonds5

About 2-[4-(2-phenoxyacetyl)piperazin-1-yl]-2-thiophen-2-ylacetonitrile

2-[4-(2-phenoxyacetyl)piperazin-1-yl]-2-thiophen-2-ylacetonitrile (PubChem CID 110349425) has the molecular formula C18H19N3O2S and a molecular weight of 341.44 g/mol. Its IUPAC name is 2-[4-(2-phenoxyacetyl)piperazin-1-yl]-2-thiophen-2-ylacetonitrile.

Molecular Properties

Compound Name2-[4-(2-phenoxyacetyl)piperazin-1-yl]-2-thiophen-2-ylacetonitrile
PubChem CID110349425
Molecular FormulaC18H19N3O2S
Molecular Weight341.44 g/mol
Exact Mass341.12
IUPAC Name2-[4-(2-phenoxyacetyl)piperazin-1-yl]-2-thiophen-2-ylacetonitrile
SMILESN#CC(c1cccs1)N1CCN(C(=O)COc2ccccc2)CC1
InChIInChI=1S/C18H19N3O2S/c19-13-16(17-7-4-12-24-17)20-8-10-21(11-9-20)18(22)14-23-15-5-2-1-3-6-15/h1-7,12,16H,8-11,14H2
InChIKeyHEYJRIQOIXMYSR-UHFFFAOYSA-N
XLogP2.54
TPSA56.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.44
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-butanoylpiperazin-1-yl)-2-thiophen-2-ylacetonitrile
CID 110349388
2-(3-methoxyphenyl)-2-[4-(2-phenoxyacetyl)piperazin-1-yl]acetonitrile
CID 110349895
2-[4-(2-phenoxyacetyl)piperazin-1-yl]butanenitrile
CID 63337514
1-(aziridin-1-yl)-2-phenoxyethanone
CID 3053844
2-[4-[2-[3-(hydroxymethyl)pyrrolidin-1-yl]acetyl]piperazin-1-yl]-2-thiophen-2-ylacetonitrile
CID 75444793
2-phenoxy-1-[4-(thiophene-2-carbonyl)-1,4-diazepan-1-yl]ethanone
CID 110798120
2-[4-(pyridine-4-carbonyl)piperazin-1-yl]-2-thiophen-2-ylacetonitrile
CID 110349439
(2S)-2-[4-[2-(2-ethylimidazol-1-yl)acetyl]piperazin-1-yl]-2-thiophen-2-ylacetonitrile
CID 99700858
2-phenoxy-1-[4-(thiophene-2-carbonyl)piperidin-1-yl]ethanone
CID 110394361
2-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-2-thiophen-2-ylacetonitrile
CID 110349417
(2R)-2-[4-[2-[(3R)-3-methylmorpholin-4-yl]acetyl]piperazin-1-yl]-2-thiophen-2-ylacetonitrile
CID 124845882
methyl 3-[[1-(2-phenoxyacetyl)piperidine-4-carbonyl]amino]-3-thiophen-2-ylpropanoate
CID 55633003

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-phenoxyacetyl)piperazin-1-yl]-2-thiophen-2-ylacetonitrile?
The IUPAC name of 2-[4-(2-phenoxyacetyl)piperazin-1-yl]-2-thiophen-2-ylacetonitrile (CID 110349425) is 2-[4-(2-phenoxyacetyl)piperazin-1-yl]-2-thiophen-2-ylacetonitrile.
What is the SMILES notation for 2-[4-(2-phenoxyacetyl)piperazin-1-yl]-2-thiophen-2-ylacetonitrile?
The canonical SMILES for 2-[4-(2-phenoxyacetyl)piperazin-1-yl]-2-thiophen-2-ylacetonitrile is N#CC(c1cccs1)N1CCN(C(=O)COc2ccccc2)CC1.
What is the InChIKey of 2-[4-(2-phenoxyacetyl)piperazin-1-yl]-2-thiophen-2-ylacetonitrile?
The InChIKey is HEYJRIQOIXMYSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O2S/c19-13-16(17-7-4-12-24-17)20-8-10-21(11-9-20)18(22)14-23-15-5-2-1-3-6-15/h1-7,12,16H,8-11,14H2.
What are the key properties of 2-[4-(2-phenoxyacetyl)piperazin-1-yl]-2-thiophen-2-ylacetonitrile?
2-[4-(2-phenoxyacetyl)piperazin-1-yl]-2-thiophen-2-ylacetonitrile has a molecular weight of 341.44 g/mol, XLogP of 2.54, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-phenoxyacetyl)piperazin-1-yl]-2-thiophen-2-ylacetonitrile is sourced from PubChem (CID 110349425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).