4-[3-(4-methylsulfonylpiperazin-1-yl)-2-oxo-5-(3-oxopropyl)pyrazin-1-yl]benzonitrile

C19H21N5O4S — CID 146242914

IUPAC4-[3-(4-methylsulfonylpiperazin-1-yl)-2-oxo-5-(3-oxopropyl)pyrazin-1-yl]benzonitrile
SMILESCS(=O)(=O)N1CCN(c2nc(CCC=O)cn(-c3ccc(C#N)cc3)c2=O)CC1
InChIInChI=1S/C19H21N5O4S/c1-29(27,28)23-10-8-22(9-11-23)18-19(26)24(14-16(21-18)3-2-12-25)17-6-4-15(13-20)5-7-17/h4-7,12,14H,2-3,8-11H2,1H3
InChIKeyQWUISWFKPMAYJY-UHFFFAOYSA-N
MW415.48 g/mol
LogP0.32
Rot. Bonds6

About 4-[3-(4-methylsulfonylpiperazin-1-yl)-2-oxo-5-(3-oxopropyl)pyrazin-1-yl]benzonitrile

4-[3-(4-methylsulfonylpiperazin-1-yl)-2-oxo-5-(3-oxopropyl)pyrazin-1-yl]benzonitrile (PubChem CID 146242914) has the molecular formula C19H21N5O4S and a molecular weight of 415.48 g/mol. Its IUPAC name is 4-[3-(4-methylsulfonylpiperazin-1-yl)-2-oxo-5-(3-oxopropyl)pyrazin-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[3-(4-methylsulfonylpiperazin-1-yl)-2-oxo-5-(3-oxopropyl)pyrazin-1-yl]benzonitrile
PubChem CID146242914
Molecular FormulaC19H21N5O4S
Molecular Weight415.48 g/mol
Exact Mass415.13
IUPAC Name4-[3-(4-methylsulfonylpiperazin-1-yl)-2-oxo-5-(3-oxopropyl)pyrazin-1-yl]benzonitrile
SMILESCS(=O)(=O)N1CCN(c2nc(CCC=O)cn(-c3ccc(C#N)cc3)c2=O)CC1
InChIInChI=1S/C19H21N5O4S/c1-29(27,28)23-10-8-22(9-11-23)18-19(26)24(14-16(21-18)3-2-12-25)17-6-4-15(13-20)5-7-17/h4-7,12,14H,2-3,8-11H2,1H3
InChIKeyQWUISWFKPMAYJY-UHFFFAOYSA-N
XLogP0.32
TPSA116.37 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.48
LogP ≤ 50.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

4-[3-morpholin-4-yl-2-oxo-5-(3-oxopropyl)pyrazin-1-yl]benzonitrile
CID 146251995
4-[3-chloro-5-(4-methylsulfonylpiperazin-1-yl)-6-oxopyridazin-1-yl]benzonitrile
CID 171743887
3-[4-(4-fluorophenyl)-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-5-oxopyrazin-2-yl]propanal
CID 146243049
4-[5-[3-[[(1R,2S)-2-(4-fluoro-1-methylcyclohexa-2,4-dien-1-yl)cyclopropyl]-prop-2-enylamino]propyl]-3-(4-methylsulfonylpiperazin-1-yl)-2-oxopyrazin-1-yl]-N,N-dimethylbenzenesulfonamide
CID 146251858
tert-butyl 4-[3-oxo-6-(3-oxopropyl)-4-(4-pyridazin-3-ylphenyl)pyrazin-2-yl]piperazine-1-carboxylate
CID 146252114
1-(4-fluorophenyl)-5-(3-hydroxypropyl)-3-(4-methylpiperazin-1-yl)pyrazin-2-one
CID 146251830
5-(3-hydroxypropyl)-3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-1-(4-pyrimidin-2-ylphenyl)pyrazin-2-one;methane;3-[6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-5-oxo-4-(4-pyrimidin-2-ylphenyl)pyrazin-2-yl]propanal
CID 158664115
6-(4-methylsulfonylpiperazin-1-yl)pyridazine-3-carbonitrile
CID 163347936
CID 174101878
CID 174101878
4-(4-butylsulfonylpiperazin-1-yl)benzonitrile
CID 113081083
5,6-dimethyl-3-(4-methylsulfonylpiperazin-1-yl)pyridazine-4-carbonitrile
CID 36615863
3-bromo-5-(4-methylsulfonylpiperazin-1-yl)benzonitrile
CID 102816322

Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-methylsulfonylpiperazin-1-yl)-2-oxo-5-(3-oxopropyl)pyrazin-1-yl]benzonitrile?
The IUPAC name of 4-[3-(4-methylsulfonylpiperazin-1-yl)-2-oxo-5-(3-oxopropyl)pyrazin-1-yl]benzonitrile (CID 146242914) is 4-[3-(4-methylsulfonylpiperazin-1-yl)-2-oxo-5-(3-oxopropyl)pyrazin-1-yl]benzonitrile.
What is the SMILES notation for 4-[3-(4-methylsulfonylpiperazin-1-yl)-2-oxo-5-(3-oxopropyl)pyrazin-1-yl]benzonitrile?
The canonical SMILES for 4-[3-(4-methylsulfonylpiperazin-1-yl)-2-oxo-5-(3-oxopropyl)pyrazin-1-yl]benzonitrile is CS(=O)(=O)N1CCN(c2nc(CCC=O)cn(-c3ccc(C#N)cc3)c2=O)CC1.
What is the InChIKey of 4-[3-(4-methylsulfonylpiperazin-1-yl)-2-oxo-5-(3-oxopropyl)pyrazin-1-yl]benzonitrile?
The InChIKey is QWUISWFKPMAYJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O4S/c1-29(27,28)23-10-8-22(9-11-23)18-19(26)24(14-16(21-18)3-2-12-25)17-6-4-15(13-20)5-7-17/h4-7,12,14H,2-3,8-11H2,1H3.
What are the key properties of 4-[3-(4-methylsulfonylpiperazin-1-yl)-2-oxo-5-(3-oxopropyl)pyrazin-1-yl]benzonitrile?
4-[3-(4-methylsulfonylpiperazin-1-yl)-2-oxo-5-(3-oxopropyl)pyrazin-1-yl]benzonitrile has a molecular weight of 415.48 g/mol, XLogP of 0.32, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-methylsulfonylpiperazin-1-yl)-2-oxo-5-(3-oxopropyl)pyrazin-1-yl]benzonitrile is sourced from PubChem (CID 146242914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).