3-[4-[(2-fluorophenyl)methylsulfanyl]piperidin-1-yl]-1-methylpyrazin-2-one

C17H20FN3OS — CID 23061187

IUPAC3-[4-[(2-fluorophenyl)methylsulfanyl]piperidin-1-yl]-1-methylpyrazin-2-one
SMILESCn1ccnc(N2CCC(SCc3ccccc3F)CC2)c1=O
InChIInChI=1S/C17H20FN3OS/c1-20-11-8-19-16(17(20)22)21-9-6-14(7-10-21)23-12-13-4-2-3-5-15(13)18/h2-5,8,11,14H,6-7,9-10,12H2,1H3
InChIKeyXKHPBSMXHARPJI-UHFFFAOYSA-N
MW333.43 g/mol
LogP2.82
Rot. Bonds4

About 3-[4-[(2-fluorophenyl)methylsulfanyl]piperidin-1-yl]-1-methylpyrazin-2-one

3-[4-[(2-fluorophenyl)methylsulfanyl]piperidin-1-yl]-1-methylpyrazin-2-one (PubChem CID 23061187) has the molecular formula C17H20FN3OS and a molecular weight of 333.43 g/mol. Its IUPAC name is 3-[4-[(2-fluorophenyl)methylsulfanyl]piperidin-1-yl]-1-methylpyrazin-2-one.

Molecular Properties

Compound Name3-[4-[(2-fluorophenyl)methylsulfanyl]piperidin-1-yl]-1-methylpyrazin-2-one
PubChem CID23061187
Molecular FormulaC17H20FN3OS
Molecular Weight333.43 g/mol
Exact Mass333.13
IUPAC Name3-[4-[(2-fluorophenyl)methylsulfanyl]piperidin-1-yl]-1-methylpyrazin-2-one
SMILESCn1ccnc(N2CCC(SCc3ccccc3F)CC2)c1=O
InChIInChI=1S/C17H20FN3OS/c1-20-11-8-19-16(17(20)22)21-9-6-14(7-10-21)23-12-13-4-2-3-5-15(13)18/h2-5,8,11,14H,6-7,9-10,12H2,1H3
InChIKeyXKHPBSMXHARPJI-UHFFFAOYSA-N
XLogP2.82
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(2-fluorophenyl)methylsulfanyl]piperidin-1-yl]-1-methylpyrazin-2-one?
The IUPAC name of 3-[4-[(2-fluorophenyl)methylsulfanyl]piperidin-1-yl]-1-methylpyrazin-2-one (CID 23061187) is 3-[4-[(2-fluorophenyl)methylsulfanyl]piperidin-1-yl]-1-methylpyrazin-2-one.
What is the SMILES notation for 3-[4-[(2-fluorophenyl)methylsulfanyl]piperidin-1-yl]-1-methylpyrazin-2-one?
The canonical SMILES for 3-[4-[(2-fluorophenyl)methylsulfanyl]piperidin-1-yl]-1-methylpyrazin-2-one is Cn1ccnc(N2CCC(SCc3ccccc3F)CC2)c1=O.
What is the InChIKey of 3-[4-[(2-fluorophenyl)methylsulfanyl]piperidin-1-yl]-1-methylpyrazin-2-one?
The InChIKey is XKHPBSMXHARPJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FN3OS/c1-20-11-8-19-16(17(20)22)21-9-6-14(7-10-21)23-12-13-4-2-3-5-15(13)18/h2-5,8,11,14H,6-7,9-10,12H2,1H3.
What are the key properties of 3-[4-[(2-fluorophenyl)methylsulfanyl]piperidin-1-yl]-1-methylpyrazin-2-one?
3-[4-[(2-fluorophenyl)methylsulfanyl]piperidin-1-yl]-1-methylpyrazin-2-one has a molecular weight of 333.43 g/mol, XLogP of 2.82, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(2-fluorophenyl)methylsulfanyl]piperidin-1-yl]-1-methylpyrazin-2-one is sourced from PubChem (CID 23061187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).