1-[4-(4-thieno[2,3-d]pyrimidin-4-yloxyphenyl)piperazin-1-yl]ethanone

C18H18N4O2S — CID 2550156

IUPAC1-[4-(4-thieno[2,3-d]pyrimidin-4-yloxyphenyl)piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2ccc(Oc3ncnc4sccc34)cc2)CC1
InChIInChI=1S/C18H18N4O2S/c1-13(23)21-7-9-22(10-8-21)14-2-4-15(5-3-14)24-17-16-6-11-25-18(16)20-12-19-17/h2-6,11-12H,7-10H2,1H3
InChIKeyLLIQEOSLSNUEPQ-UHFFFAOYSA-N
MW354.44 g/mol
LogP3.15
Rot. Bonds3

About 1-[4-(4-thieno[2,3-d]pyrimidin-4-yloxyphenyl)piperazin-1-yl]ethanone

1-[4-(4-thieno[2,3-d]pyrimidin-4-yloxyphenyl)piperazin-1-yl]ethanone (PubChem CID 2550156) has the molecular formula C18H18N4O2S and a molecular weight of 354.44 g/mol. Its IUPAC name is 1-[4-(4-thieno[2,3-d]pyrimidin-4-yloxyphenyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-(4-thieno[2,3-d]pyrimidin-4-yloxyphenyl)piperazin-1-yl]ethanone
PubChem CID2550156
Molecular FormulaC18H18N4O2S
Molecular Weight354.44 g/mol
Exact Mass354.12
IUPAC Name1-[4-(4-thieno[2,3-d]pyrimidin-4-yloxyphenyl)piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2ccc(Oc3ncnc4sccc34)cc2)CC1
InChIInChI=1S/C18H18N4O2S/c1-13(23)21-7-9-22(10-8-21)14-2-4-15(5-3-14)24-17-16-6-11-25-18(16)20-12-19-17/h2-6,11-12H,7-10H2,1H3
InChIKeyLLIQEOSLSNUEPQ-UHFFFAOYSA-N
XLogP3.15
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.44
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-thieno[2,3-d]pyrimidin-4-yloxyphenyl)piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-(4-thieno[2,3-d]pyrimidin-4-yloxyphenyl)piperazin-1-yl]ethanone (CID 2550156) is 1-[4-(4-thieno[2,3-d]pyrimidin-4-yloxyphenyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-(4-thieno[2,3-d]pyrimidin-4-yloxyphenyl)piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-(4-thieno[2,3-d]pyrimidin-4-yloxyphenyl)piperazin-1-yl]ethanone is CC(=O)N1CCN(c2ccc(Oc3ncnc4sccc34)cc2)CC1.
What is the InChIKey of 1-[4-(4-thieno[2,3-d]pyrimidin-4-yloxyphenyl)piperazin-1-yl]ethanone?
The InChIKey is LLIQEOSLSNUEPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O2S/c1-13(23)21-7-9-22(10-8-21)14-2-4-15(5-3-14)24-17-16-6-11-25-18(16)20-12-19-17/h2-6,11-12H,7-10H2,1H3.
What are the key properties of 1-[4-(4-thieno[2,3-d]pyrimidin-4-yloxyphenyl)piperazin-1-yl]ethanone?
1-[4-(4-thieno[2,3-d]pyrimidin-4-yloxyphenyl)piperazin-1-yl]ethanone has a molecular weight of 354.44 g/mol, XLogP of 3.15, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-thieno[2,3-d]pyrimidin-4-yloxyphenyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 2550156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).