2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone

C13H17N5OS2 — CID 17446060

IUPAC2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
SMILESO=C(CSC1=NCCS1)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C13H17N5OS2/c19-11(10-21-13-16-4-9-20-13)17-5-7-18(8-6-17)12-14-2-1-3-15-12/h1-3H,4-10H2
InChIKeyHBXMSGJIXSGAOQ-UHFFFAOYSA-N
MW323.45 g/mol
LogP0.96
Rot. Bonds3

About 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone

2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone (PubChem CID 17446060) has the molecular formula C13H17N5OS2 and a molecular weight of 323.45 g/mol. Its IUPAC name is 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
PubChem CID17446060
Molecular FormulaC13H17N5OS2
Molecular Weight323.45 g/mol
Exact Mass323.09
IUPAC Name2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
SMILESO=C(CSC1=NCCS1)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C13H17N5OS2/c19-11(10-21-13-16-4-9-20-13)17-5-7-18(8-6-17)12-14-2-1-3-15-12/h1-3H,4-10H2
InChIKeyHBXMSGJIXSGAOQ-UHFFFAOYSA-N
XLogP0.96
TPSA61.69 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.45
LogP ≤ 50.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone with MolForge

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Related Compounds

2-(1-methylimidazol-2-yl)sulfanyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 9200850
2-(2-hydroxyethylsulfanyl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 29022062
1,2-bis(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 17148603
2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 51216012
2-pyrimidin-2-ylsulfanyl-1-[4-(2-pyrimidin-2-ylsulfanylacetyl)piperazin-1-yl]ethanone
CID 1239284
2-(2-hydroxyethoxy)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 110678248
1,2-bis(4-pyrimidin-2-ylpiperazin-1-yl)ethane-1,2-dione
CID 3412822
1-(4-pyrimidin-2-ylpiperazin-1-yl)-2-pyrrolidin-1-ylethanone
CID 110688001
methyl 4-oxo-4-(4-pyrimidin-2-ylpiperazin-1-yl)butanoate
CID 110756099
2-cyclopentyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 78768063
4-amino-1-(4-pyrimidin-2-ylpiperazin-1-yl)butan-1-one;dihydrochloride
CID 119827999
N-[2-(dimethylamino)ethyl]-3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propanamide
CID 108943839

Frequently Asked Questions

What is the IUPAC name of 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone?
The IUPAC name of 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone (CID 17446060) is 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone is O=C(CSC1=NCCS1)N1CCN(c2ncccn2)CC1.
What is the InChIKey of 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone?
The InChIKey is HBXMSGJIXSGAOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5OS2/c19-11(10-21-13-16-4-9-20-13)17-5-7-18(8-6-17)12-14-2-1-3-15-12/h1-3H,4-10H2.
What are the key properties of 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone?
2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone has a molecular weight of 323.45 g/mol, XLogP of 0.96, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone is sourced from PubChem (CID 17446060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).