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

C16H16N4OS — CID 110349439

IUPAC2-[4-(pyridine-4-carbonyl)piperazin-1-yl]-2-thiophen-2-ylacetonitrile
SMILESN#CC(c1cccs1)N1CCN(C(=O)c2ccncc2)CC1
InChIInChI=1S/C16H16N4OS/c17-12-14(15-2-1-11-22-15)19-7-9-20(10-8-19)16(21)13-3-5-18-6-4-13/h1-6,11,14H,7-10H2
InChIKeyPAPSSVMYIZXOPI-UHFFFAOYSA-N
MW312.40 g/mol
LogP2.17
Rot. Bonds3

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

2-[4-(pyridine-4-carbonyl)piperazin-1-yl]-2-thiophen-2-ylacetonitrile (PubChem CID 110349439) has the molecular formula C16H16N4OS and a molecular weight of 312.40 g/mol. Its IUPAC name is 2-[4-(pyridine-4-carbonyl)piperazin-1-yl]-2-thiophen-2-ylacetonitrile.

Molecular Properties

Compound Name2-[4-(pyridine-4-carbonyl)piperazin-1-yl]-2-thiophen-2-ylacetonitrile
PubChem CID110349439
Molecular FormulaC16H16N4OS
Molecular Weight312.40 g/mol
Exact Mass312.10
IUPAC Name2-[4-(pyridine-4-carbonyl)piperazin-1-yl]-2-thiophen-2-ylacetonitrile
SMILESN#CC(c1cccs1)N1CCN(C(=O)c2ccncc2)CC1
InChIInChI=1S/C16H16N4OS/c17-12-14(15-2-1-11-22-15)19-7-9-20(10-8-19)16(21)13-3-5-18-6-4-13/h1-6,11,14H,7-10H2
InChIKeyPAPSSVMYIZXOPI-UHFFFAOYSA-N
XLogP2.17
TPSA60.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.40
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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
2-(2-fluorophenyl)-2-[4-(pyridine-4-carbonyl)piperazin-1-yl]acetonitrile
CID 110349546
2-(4-chlorophenyl)-2-[4-(pyridine-4-carbonyl)piperazin-1-yl]acetonitrile
CID 110350201
2-(3-bromophenyl)-2-[4-(pyridine-4-carbonyl)piperazin-1-yl]acetonitrile
CID 110291770
2-(4-butanoylpiperazin-1-yl)-2-thiophen-2-ylacetonitrile
CID 110349388
2-(4-methylpiperazin-1-yl)-2-thiophen-2-ylacetonitrile;hydrochloride
CID 45261293
2-[4-(2-phenoxyacetyl)piperazin-1-yl]-2-thiophen-2-ylacetonitrile
CID 110349425
(2S)-2-[4-[2-(2-ethylimidazol-1-yl)acetyl]piperazin-1-yl]-2-thiophen-2-ylacetonitrile
CID 99700858
2-[4-[2-[3-(hydroxymethyl)pyrrolidin-1-yl]acetyl]piperazin-1-yl]-2-thiophen-2-ylacetonitrile
CID 75444793
phenyl-[4-(pyridine-4-carbonyl)piperazin-1-yl]methanone
CID 742493
(2S)-2-phenyl-2-[4-(4-phenylbenzoyl)piperazin-1-yl]acetonitrile
CID 51556240

Frequently Asked Questions

What is the IUPAC name of 2-[4-(pyridine-4-carbonyl)piperazin-1-yl]-2-thiophen-2-ylacetonitrile?
The IUPAC name of 2-[4-(pyridine-4-carbonyl)piperazin-1-yl]-2-thiophen-2-ylacetonitrile (CID 110349439) is 2-[4-(pyridine-4-carbonyl)piperazin-1-yl]-2-thiophen-2-ylacetonitrile.
What is the SMILES notation for 2-[4-(pyridine-4-carbonyl)piperazin-1-yl]-2-thiophen-2-ylacetonitrile?
The canonical SMILES for 2-[4-(pyridine-4-carbonyl)piperazin-1-yl]-2-thiophen-2-ylacetonitrile is N#CC(c1cccs1)N1CCN(C(=O)c2ccncc2)CC1.
What is the InChIKey of 2-[4-(pyridine-4-carbonyl)piperazin-1-yl]-2-thiophen-2-ylacetonitrile?
The InChIKey is PAPSSVMYIZXOPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4OS/c17-12-14(15-2-1-11-22-15)19-7-9-20(10-8-19)16(21)13-3-5-18-6-4-13/h1-6,11,14H,7-10H2.
What are the key properties of 2-[4-(pyridine-4-carbonyl)piperazin-1-yl]-2-thiophen-2-ylacetonitrile?
2-[4-(pyridine-4-carbonyl)piperazin-1-yl]-2-thiophen-2-ylacetonitrile has a molecular weight of 312.40 g/mol, XLogP of 2.17, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(pyridine-4-carbonyl)piperazin-1-yl]-2-thiophen-2-ylacetonitrile is sourced from PubChem (CID 110349439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).