2-pyrimidin-2-ylsulfanyl-1-[4-(2-pyrimidin-2-ylsulfanylacetyl)piperazin-1-yl]ethanone

C16H18N6O2S2 — CID 1239284

IUPAC2-pyrimidin-2-ylsulfanyl-1-[4-(2-pyrimidin-2-ylsulfanylacetyl)piperazin-1-yl]ethanone
SMILESO=C(CSc1ncccn1)N1CCN(C(=O)CSc2ncccn2)CC1
InChIInChI=1S/C16H18N6O2S2/c23-13(11-25-15-17-3-1-4-18-15)21-7-9-22(10-8-21)14(24)12-26-16-19-5-2-6-20-16/h1-6H,7-12H2
InChIKeyCBTYTPUDFLLXCO-UHFFFAOYSA-N
MW390.49 g/mol
LogP0.82
Rot. Bonds6

About 2-pyrimidin-2-ylsulfanyl-1-[4-(2-pyrimidin-2-ylsulfanylacetyl)piperazin-1-yl]ethanone

2-pyrimidin-2-ylsulfanyl-1-[4-(2-pyrimidin-2-ylsulfanylacetyl)piperazin-1-yl]ethanone (PubChem CID 1239284) has the molecular formula C16H18N6O2S2 and a molecular weight of 390.49 g/mol. Its IUPAC name is 2-pyrimidin-2-ylsulfanyl-1-[4-(2-pyrimidin-2-ylsulfanylacetyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-pyrimidin-2-ylsulfanyl-1-[4-(2-pyrimidin-2-ylsulfanylacetyl)piperazin-1-yl]ethanone
PubChem CID1239284
Molecular FormulaC16H18N6O2S2
Molecular Weight390.49 g/mol
Exact Mass390.09
IUPAC Name2-pyrimidin-2-ylsulfanyl-1-[4-(2-pyrimidin-2-ylsulfanylacetyl)piperazin-1-yl]ethanone
SMILESO=C(CSc1ncccn1)N1CCN(C(=O)CSc2ncccn2)CC1
InChIInChI=1S/C16H18N6O2S2/c23-13(11-25-15-17-3-1-4-18-15)21-7-9-22(10-8-21)14(24)12-26-16-19-5-2-6-20-16/h1-6H,7-12H2
InChIKeyCBTYTPUDFLLXCO-UHFFFAOYSA-N
XLogP0.82
TPSA92.18 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.49
LogP ≤ 50.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-pyrimidin-2-ylsulfanylethanone
CID 9202268
N-phenyl-2-[4-(2-pyrimidin-2-ylsulfanylacetyl)-1,4-diazepan-1-yl]acetamide
CID 3779987
1'-(2-pyrimidin-2-ylsulfanylacetyl)spiro[1H-indole-3,4'-piperidine]-2-one
CID 56901703
2-[5-(hydroxymethyl)pyrimidin-2-yl]sulfanyl-1-pyrrolidin-1-ylethanone
CID 114236277
1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-pyrimidin-2-ylsulfanylethanone
CID 2355238
2-[5-(hydroxymethyl)pyrimidin-2-yl]sulfanyl-1-piperidin-1-ylethanone
CID 114236281
1-[(2S)-2-(piperidin-1-ylmethyl)-1,4-oxazepan-4-yl]-2-pyrimidin-2-ylsulfanylethanone
CID 99995760
1-[2-(5-methylpyrimidin-2-yl)sulfanylacetyl]piperidin-4-one
CID 61382896
2-pyrimidin-2-ylsulfanyl-1-[3-(1,3-thiazol-2-yloxy)pyrrolidin-1-yl]ethanone
CID 121150581
2-pyrimidin-2-ylsulfanyl-1-[4-[4-(1,3-thiazol-2-yloxy)piperidin-1-yl]piperidin-1-yl]ethanone
CID 90617879
1-(2-phenyl-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)-2-pyrimidin-2-ylsulfanylethanone
CID 72840213
N-methyl-2-pyrimidin-2-ylsulfanylacetamide
CID 21061194

Frequently Asked Questions

What is the IUPAC name of 2-pyrimidin-2-ylsulfanyl-1-[4-(2-pyrimidin-2-ylsulfanylacetyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-pyrimidin-2-ylsulfanyl-1-[4-(2-pyrimidin-2-ylsulfanylacetyl)piperazin-1-yl]ethanone (CID 1239284) is 2-pyrimidin-2-ylsulfanyl-1-[4-(2-pyrimidin-2-ylsulfanylacetyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-pyrimidin-2-ylsulfanyl-1-[4-(2-pyrimidin-2-ylsulfanylacetyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-pyrimidin-2-ylsulfanyl-1-[4-(2-pyrimidin-2-ylsulfanylacetyl)piperazin-1-yl]ethanone is O=C(CSc1ncccn1)N1CCN(C(=O)CSc2ncccn2)CC1.
What is the InChIKey of 2-pyrimidin-2-ylsulfanyl-1-[4-(2-pyrimidin-2-ylsulfanylacetyl)piperazin-1-yl]ethanone?
The InChIKey is CBTYTPUDFLLXCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N6O2S2/c23-13(11-25-15-17-3-1-4-18-15)21-7-9-22(10-8-21)14(24)12-26-16-19-5-2-6-20-16/h1-6H,7-12H2.
What are the key properties of 2-pyrimidin-2-ylsulfanyl-1-[4-(2-pyrimidin-2-ylsulfanylacetyl)piperazin-1-yl]ethanone?
2-pyrimidin-2-ylsulfanyl-1-[4-(2-pyrimidin-2-ylsulfanylacetyl)piperazin-1-yl]ethanone has a molecular weight of 390.49 g/mol, XLogP of 0.82, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pyrimidin-2-ylsulfanyl-1-[4-(2-pyrimidin-2-ylsulfanylacetyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 1239284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).