2-[4-(6-benzylsulfanylpyrazin-2-yl)piperazin-1-yl]benzonitrile

C22H21N5S — CID 133389483

IUPAC2-[4-(6-benzylsulfanylpyrazin-2-yl)piperazin-1-yl]benzonitrile
SMILESN#Cc1ccccc1N1CCN(c2cncc(SCc3ccccc3)n2)CC1
InChIInChI=1S/C22H21N5S/c23-14-19-8-4-5-9-20(19)26-10-12-27(13-11-26)21-15-24-16-22(25-21)28-17-18-6-2-1-3-7-18/h1-9,15-16H,10-13,17H2
InChIKeyXSUQSGGTTWZHDJ-UHFFFAOYSA-N
MW387.51 g/mol
LogP3.97
Rot. Bonds5

About 2-[4-(6-benzylsulfanylpyrazin-2-yl)piperazin-1-yl]benzonitrile

2-[4-(6-benzylsulfanylpyrazin-2-yl)piperazin-1-yl]benzonitrile (PubChem CID 133389483) has the molecular formula C22H21N5S and a molecular weight of 387.51 g/mol. Its IUPAC name is 2-[4-(6-benzylsulfanylpyrazin-2-yl)piperazin-1-yl]benzonitrile.

Molecular Properties

Compound Name2-[4-(6-benzylsulfanylpyrazin-2-yl)piperazin-1-yl]benzonitrile
PubChem CID133389483
Molecular FormulaC22H21N5S
Molecular Weight387.51 g/mol
Exact Mass387.15
IUPAC Name2-[4-(6-benzylsulfanylpyrazin-2-yl)piperazin-1-yl]benzonitrile
SMILESN#Cc1ccccc1N1CCN(c2cncc(SCc3ccccc3)n2)CC1
InChIInChI=1S/C22H21N5S/c23-14-19-8-4-5-9-20(19)26-10-12-27(13-11-26)21-15-24-16-22(25-21)28-17-18-6-2-1-3-7-18/h1-9,15-16H,10-13,17H2
InChIKeyXSUQSGGTTWZHDJ-UHFFFAOYSA-N
XLogP3.97
TPSA56.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.51
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-benzylsulfanyl-6-(4-ethylpiperazin-1-yl)pyrazine
CID 133413581
2-benzylsulfanyl-6-(4-methoxypiperidin-1-yl)pyrazine
CID 133413751
5-[4-(6-benzylsulfanylpyrazin-2-yl)piperazin-1-yl]-3-ethyl-1,2,4-thiadiazole
CID 133389858
2-[4-(6-benzylsulfanylpyrazin-2-yl)piperazin-1-yl]-5-methyl-4,5-dihydro-1,3-thiazole
CID 133389821
4-(6-benzylsulfanylpyrazin-2-yl)-2,2-diethyl-1,4-thiazinane 1-oxide
CID 133479425
1-[1-(6-benzylsulfanylpyrazin-2-yl)piperidin-4-yl]-2,2,2-trifluoroethanol
CID 133390013
[4-(6-benzylsulfanylpyrazin-2-yl)piperazin-1-yl]-(1H-indol-2-yl)methanone
CID 133389485
1-[1-(6-benzylsulfanylpyrazin-2-yl)piperidin-4-yl]-1,3-diazinan-2-one
CID 133390053
2-benzylsulfanyl-6-[4-(triazol-1-ylmethyl)piperidin-1-yl]pyrazine
CID 133390082
2-[4-[6-(3,5-dimethylpyrazol-1-yl)pyrazin-2-yl]piperazin-1-yl]benzonitrile
CID 133284867
7-(6-benzylsulfanylpyrazin-2-yl)-2-oxa-7-azaspiro[4.4]nonane
CID 133389951
1-(6-benzylsulfanylpyrazin-2-yl)piperidine-3-carboxamide
CID 133413644

Frequently Asked Questions

What is the IUPAC name of 2-[4-(6-benzylsulfanylpyrazin-2-yl)piperazin-1-yl]benzonitrile?
The IUPAC name of 2-[4-(6-benzylsulfanylpyrazin-2-yl)piperazin-1-yl]benzonitrile (CID 133389483) is 2-[4-(6-benzylsulfanylpyrazin-2-yl)piperazin-1-yl]benzonitrile.
What is the SMILES notation for 2-[4-(6-benzylsulfanylpyrazin-2-yl)piperazin-1-yl]benzonitrile?
The canonical SMILES for 2-[4-(6-benzylsulfanylpyrazin-2-yl)piperazin-1-yl]benzonitrile is N#Cc1ccccc1N1CCN(c2cncc(SCc3ccccc3)n2)CC1.
What is the InChIKey of 2-[4-(6-benzylsulfanylpyrazin-2-yl)piperazin-1-yl]benzonitrile?
The InChIKey is XSUQSGGTTWZHDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5S/c23-14-19-8-4-5-9-20(19)26-10-12-27(13-11-26)21-15-24-16-22(25-21)28-17-18-6-2-1-3-7-18/h1-9,15-16H,10-13,17H2.
What are the key properties of 2-[4-(6-benzylsulfanylpyrazin-2-yl)piperazin-1-yl]benzonitrile?
2-[4-(6-benzylsulfanylpyrazin-2-yl)piperazin-1-yl]benzonitrile has a molecular weight of 387.51 g/mol, XLogP of 3.97, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(6-benzylsulfanylpyrazin-2-yl)piperazin-1-yl]benzonitrile is sourced from PubChem (CID 133389483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).