2-(3-aminopyrazin-2-yl)sulfanyl-1-(4-methylsulfonylpiperazin-1-yl)ethanone

C11H17N5O3S2 — CID 106678701

IUPAC2-(3-aminopyrazin-2-yl)sulfanyl-1-(4-methylsulfonylpiperazin-1-yl)ethanone
SMILESCS(=O)(=O)N1CCN(C(=O)CSc2nccnc2N)CC1
InChIInChI=1S/C11H17N5O3S2/c1-21(18,19)16-6-4-15(5-7-16)9(17)8-20-11-10(12)13-2-3-14-11/h2-3H,4-8H2,1H3,(H2,12,13)
InChIKeyOJMCNHOASSYHQC-UHFFFAOYSA-N
MW331.42 g/mol
LogP-0.75
Rot. Bonds4

About 2-(3-aminopyrazin-2-yl)sulfanyl-1-(4-methylsulfonylpiperazin-1-yl)ethanone

2-(3-aminopyrazin-2-yl)sulfanyl-1-(4-methylsulfonylpiperazin-1-yl)ethanone (PubChem CID 106678701) has the molecular formula C11H17N5O3S2 and a molecular weight of 331.42 g/mol. Its IUPAC name is 2-(3-aminopyrazin-2-yl)sulfanyl-1-(4-methylsulfonylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-(3-aminopyrazin-2-yl)sulfanyl-1-(4-methylsulfonylpiperazin-1-yl)ethanone
PubChem CID106678701
Molecular FormulaC11H17N5O3S2
Molecular Weight331.42 g/mol
Exact Mass331.08
IUPAC Name2-(3-aminopyrazin-2-yl)sulfanyl-1-(4-methylsulfonylpiperazin-1-yl)ethanone
SMILESCS(=O)(=O)N1CCN(C(=O)CSc2nccnc2N)CC1
InChIInChI=1S/C11H17N5O3S2/c1-21(18,19)16-6-4-15(5-7-16)9(17)8-20-11-10(12)13-2-3-14-11/h2-3H,4-8H2,1H3,(H2,12,13)
InChIKeyOJMCNHOASSYHQC-UHFFFAOYSA-N
XLogP-0.75
TPSA109.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 5-0.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-(3-aminopyrazin-2-yl)sulfanyl-1-piperazin-1-ylethanone
CID 106679402
(2-amino-3-fluoro-4-pyridinyl)-(4-methylsulfonylpiperazin-1-yl)methanone
CID 105386166
1-(4-methylsulfonylpiperazin-1-yl)-2-thieno[2,3-d]pyrimidin-4-ylsulfanylethanone
CID 17410554
1-(4-methylsulfonylpiperazin-1-yl)-2-[1-(4-propan-2-ylphenyl)imidazol-2-yl]sulfanylethanone
CID 27923162
2-(2-cyclopropylquinazolin-4-yl)sulfanyl-1-(4-methylsulfonylpiperazin-1-yl)ethanone
CID 24579397
2-pyrimidin-2-ylsulfanyl-1-[4-(2-pyrimidin-2-ylsulfanylacetyl)piperazin-1-yl]ethanone
CID 1239284
[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl] 2-[methyl(pyrimidin-2-yl)amino]acetate
CID 30906273
2-(3-aminopyrazin-2-yl)sulfanyl-1-(2,3-dihydroindol-1-yl)ethanone
CID 106678772
2-(2-aminophenoxy)-1-(4-methylsulfonylpiperazin-1-yl)ethanone
CID 61026528
2-(2-amino-1,3-thiazol-4-yl)-1-(4-methylsulfonylpiperazin-1-yl)ethanone
CID 62798738
2-[(3-amino-2-pyridinyl)sulfanyl]-1-(azepan-1-yl)ethanone
CID 43300790
(3S)-1-(4-methylsulfonyl-1,4-diazepan-1-yl)-3-phenyl-3-pyridin-2-ylpropan-1-one
CID 97283122

Frequently Asked Questions

What is the IUPAC name of 2-(3-aminopyrazin-2-yl)sulfanyl-1-(4-methylsulfonylpiperazin-1-yl)ethanone?
The IUPAC name of 2-(3-aminopyrazin-2-yl)sulfanyl-1-(4-methylsulfonylpiperazin-1-yl)ethanone (CID 106678701) is 2-(3-aminopyrazin-2-yl)sulfanyl-1-(4-methylsulfonylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-(3-aminopyrazin-2-yl)sulfanyl-1-(4-methylsulfonylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-(3-aminopyrazin-2-yl)sulfanyl-1-(4-methylsulfonylpiperazin-1-yl)ethanone is CS(=O)(=O)N1CCN(C(=O)CSc2nccnc2N)CC1.
What is the InChIKey of 2-(3-aminopyrazin-2-yl)sulfanyl-1-(4-methylsulfonylpiperazin-1-yl)ethanone?
The InChIKey is OJMCNHOASSYHQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N5O3S2/c1-21(18,19)16-6-4-15(5-7-16)9(17)8-20-11-10(12)13-2-3-14-11/h2-3H,4-8H2,1H3,(H2,12,13).
What are the key properties of 2-(3-aminopyrazin-2-yl)sulfanyl-1-(4-methylsulfonylpiperazin-1-yl)ethanone?
2-(3-aminopyrazin-2-yl)sulfanyl-1-(4-methylsulfonylpiperazin-1-yl)ethanone has a molecular weight of 331.42 g/mol, XLogP of -0.75, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-aminopyrazin-2-yl)sulfanyl-1-(4-methylsulfonylpiperazin-1-yl)ethanone is sourced from PubChem (CID 106678701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).