(2S)-2-[4-[2-(2-ethylimidazol-1-yl)acetyl]piperazin-1-yl]-2-thiophen-2-ylacetonitrile

C17H21N5OS — CID 99700858

IUPAC(2S)-2-[4-[2-(2-ethylimidazol-1-yl)acetyl]piperazin-1-yl]-2-thiophen-2-ylacetonitrile
SMILESCCc1nccn1CC(=O)N1CCN([C@@H](C#N)c2cccs2)CC1
InChIInChI=1S/C17H21N5OS/c1-2-16-19-5-6-22(16)13-17(23)21-9-7-20(8-10-21)14(12-18)15-4-3-11-24-15/h3-6,11,14H,2,7-10,13H2,1H3/t14-/m0/s1
InChIKeyHOEJRQWTPACSSH-AWEZNQCLSA-N
MW343.46 g/mol
LogP1.92
Rot. Bonds5

About (2S)-2-[4-[2-(2-ethylimidazol-1-yl)acetyl]piperazin-1-yl]-2-thiophen-2-ylacetonitrile

(2S)-2-[4-[2-(2-ethylimidazol-1-yl)acetyl]piperazin-1-yl]-2-thiophen-2-ylacetonitrile (PubChem CID 99700858) has the molecular formula C17H21N5OS and a molecular weight of 343.46 g/mol. Its IUPAC name is (2S)-2-[4-[2-(2-ethylimidazol-1-yl)acetyl]piperazin-1-yl]-2-thiophen-2-ylacetonitrile.

Molecular Properties

Compound Name(2S)-2-[4-[2-(2-ethylimidazol-1-yl)acetyl]piperazin-1-yl]-2-thiophen-2-ylacetonitrile
PubChem CID99700858
Molecular FormulaC17H21N5OS
Molecular Weight343.46 g/mol
Exact Mass343.15
IUPAC Name(2S)-2-[4-[2-(2-ethylimidazol-1-yl)acetyl]piperazin-1-yl]-2-thiophen-2-ylacetonitrile
SMILESCCc1nccn1CC(=O)N1CCN([C@@H](C#N)c2cccs2)CC1
InChIInChI=1S/C17H21N5OS/c1-2-16-19-5-6-22(16)13-17(23)21-9-7-20(8-10-21)14(12-18)15-4-3-11-24-15/h3-6,11,14H,2,7-10,13H2,1H3/t14-/m0/s1
InChIKeyHOEJRQWTPACSSH-AWEZNQCLSA-N
XLogP1.92
TPSA65.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.46
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-(4-butanoylpiperazin-1-yl)-2-thiophen-2-ylacetonitrile
CID 110349388
2-[4-(2-phenoxyacetyl)piperazin-1-yl]-2-thiophen-2-ylacetonitrile
CID 110349425
2-[4-(pyridine-4-carbonyl)piperazin-1-yl]-2-thiophen-2-ylacetonitrile
CID 110349439
(2R)-2-[4-[2-[(3R)-3-methylmorpholin-4-yl]acetyl]piperazin-1-yl]-2-thiophen-2-ylacetonitrile
CID 124845882
2-[4-[2-[3-(hydroxymethyl)pyrrolidin-1-yl]acetyl]piperazin-1-yl]-2-thiophen-2-ylacetonitrile
CID 75444793
1-[4-(1-benzylimidazol-2-yl)piperidin-1-yl]-2-(2-ethylimidazol-1-yl)ethanone
CID 72861942
2-(4-methylpiperazin-1-yl)-2-thiophen-2-ylacetonitrile;hydrochloride
CID 45261293
2-[4-(3,4-dimethylbenzoyl)piperazin-1-yl]-2-thiophen-2-ylacetonitrile
CID 110349415
2-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-2-thiophen-2-ylacetonitrile
CID 110349417
1-[4-(1-ethylimidazol-2-yl)piperazin-1-yl]-2-thiophen-2-ylethanone
CID 42111036
(E)-1-[4-[2-(2-ethylimidazol-1-yl)ethyl]piperazin-1-yl]-3-thiophen-2-ylprop-2-en-1-one
CID 90561499
2-(2-ethylimidazol-1-yl)-1-(2-hydroxyspiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl)ethanone
CID 56895286

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-[2-(2-ethylimidazol-1-yl)acetyl]piperazin-1-yl]-2-thiophen-2-ylacetonitrile?
The IUPAC name of (2S)-2-[4-[2-(2-ethylimidazol-1-yl)acetyl]piperazin-1-yl]-2-thiophen-2-ylacetonitrile (CID 99700858) is (2S)-2-[4-[2-(2-ethylimidazol-1-yl)acetyl]piperazin-1-yl]-2-thiophen-2-ylacetonitrile.
What is the SMILES notation for (2S)-2-[4-[2-(2-ethylimidazol-1-yl)acetyl]piperazin-1-yl]-2-thiophen-2-ylacetonitrile?
The canonical SMILES for (2S)-2-[4-[2-(2-ethylimidazol-1-yl)acetyl]piperazin-1-yl]-2-thiophen-2-ylacetonitrile is CCc1nccn1CC(=O)N1CCN([C@@H](C#N)c2cccs2)CC1.
What is the InChIKey of (2S)-2-[4-[2-(2-ethylimidazol-1-yl)acetyl]piperazin-1-yl]-2-thiophen-2-ylacetonitrile?
The InChIKey is HOEJRQWTPACSSH-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H21N5OS/c1-2-16-19-5-6-22(16)13-17(23)21-9-7-20(8-10-21)14(12-18)15-4-3-11-24-15/h3-6,11,14H,2,7-10,13H2,1H3/t14-/m0/s1.
What are the key properties of (2S)-2-[4-[2-(2-ethylimidazol-1-yl)acetyl]piperazin-1-yl]-2-thiophen-2-ylacetonitrile?
(2S)-2-[4-[2-(2-ethylimidazol-1-yl)acetyl]piperazin-1-yl]-2-thiophen-2-ylacetonitrile has a molecular weight of 343.46 g/mol, XLogP of 1.92, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-[2-(2-ethylimidazol-1-yl)acetyl]piperazin-1-yl]-2-thiophen-2-ylacetonitrile is sourced from PubChem (CID 99700858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).