3-[[4-[2-(3-fluorothiophen-2-yl)ethenyl]piperidin-1-yl]methyl]-1H-pyrazin-2-one

C16H18FN3OS — CID 67047297

IUPAC3-[[4-[2-(3-fluorothiophen-2-yl)ethenyl]piperidin-1-yl]methyl]-1H-pyrazin-2-one
SMILESO=c1[nH]ccnc1CN1CCC(C=Cc2sccc2F)CC1
InChIInChI=1S/C16H18FN3OS/c17-13-5-10-22-15(13)2-1-12-3-8-20(9-4-12)11-14-16(21)19-7-6-18-14/h1-2,5-7,10,12H,3-4,8-9,11H2,(H,19,21)
InChIKeyJOKIMWIDAPZNLQ-UHFFFAOYSA-N
MW319.40 g/mol
LogP2.90
Rot. Bonds4

About 3-[[4-[2-(3-fluorothiophen-2-yl)ethenyl]piperidin-1-yl]methyl]-1H-pyrazin-2-one

3-[[4-[2-(3-fluorothiophen-2-yl)ethenyl]piperidin-1-yl]methyl]-1H-pyrazin-2-one (PubChem CID 67047297) has the molecular formula C16H18FN3OS and a molecular weight of 319.40 g/mol. Its IUPAC name is 3-[[4-[2-(3-fluorothiophen-2-yl)ethenyl]piperidin-1-yl]methyl]-1H-pyrazin-2-one.

Molecular Properties

Compound Name3-[[4-[2-(3-fluorothiophen-2-yl)ethenyl]piperidin-1-yl]methyl]-1H-pyrazin-2-one
PubChem CID67047297
Molecular FormulaC16H18FN3OS
Molecular Weight319.40 g/mol
Exact Mass319.12
IUPAC Name3-[[4-[2-(3-fluorothiophen-2-yl)ethenyl]piperidin-1-yl]methyl]-1H-pyrazin-2-one
SMILESO=c1[nH]ccnc1CN1CCC(C=Cc2sccc2F)CC1
InChIInChI=1S/C16H18FN3OS/c17-13-5-10-22-15(13)2-1-12-3-8-20(9-4-12)11-14-16(21)19-7-6-18-14/h1-2,5-7,10,12H,3-4,8-9,11H2,(H,19,21)
InChIKeyJOKIMWIDAPZNLQ-UHFFFAOYSA-N
XLogP2.90
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.40
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[2-(3-fluorothiophen-2-yl)ethenyl]piperidin-1-yl]methyl]-1H-pyrazin-2-one?
The IUPAC name of 3-[[4-[2-(3-fluorothiophen-2-yl)ethenyl]piperidin-1-yl]methyl]-1H-pyrazin-2-one (CID 67047297) is 3-[[4-[2-(3-fluorothiophen-2-yl)ethenyl]piperidin-1-yl]methyl]-1H-pyrazin-2-one.
What is the SMILES notation for 3-[[4-[2-(3-fluorothiophen-2-yl)ethenyl]piperidin-1-yl]methyl]-1H-pyrazin-2-one?
The canonical SMILES for 3-[[4-[2-(3-fluorothiophen-2-yl)ethenyl]piperidin-1-yl]methyl]-1H-pyrazin-2-one is O=c1[nH]ccnc1CN1CCC(C=Cc2sccc2F)CC1.
What is the InChIKey of 3-[[4-[2-(3-fluorothiophen-2-yl)ethenyl]piperidin-1-yl]methyl]-1H-pyrazin-2-one?
The InChIKey is JOKIMWIDAPZNLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FN3OS/c17-13-5-10-22-15(13)2-1-12-3-8-20(9-4-12)11-14-16(21)19-7-6-18-14/h1-2,5-7,10,12H,3-4,8-9,11H2,(H,19,21).
What are the key properties of 3-[[4-[2-(3-fluorothiophen-2-yl)ethenyl]piperidin-1-yl]methyl]-1H-pyrazin-2-one?
3-[[4-[2-(3-fluorothiophen-2-yl)ethenyl]piperidin-1-yl]methyl]-1H-pyrazin-2-one has a molecular weight of 319.40 g/mol, XLogP of 2.90, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[2-(3-fluorothiophen-2-yl)ethenyl]piperidin-1-yl]methyl]-1H-pyrazin-2-one is sourced from PubChem (CID 67047297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).