1-(4-fluorophenyl)-5-(3-hydroxypropyl)-3-(4-methylsulfanylpiperazin-1-yl)pyrazin-2-one

C18H23FN4O2S — CID 146251973

IUPAC1-(4-fluorophenyl)-5-(3-hydroxypropyl)-3-(4-methylsulfanylpiperazin-1-yl)pyrazin-2-one
SMILESCSN1CCN(c2nc(CCCO)cn(-c3ccc(F)cc3)c2=O)CC1
InChIInChI=1S/C18H23FN4O2S/c1-26-22-10-8-21(9-11-22)17-18(25)23(13-15(20-17)3-2-12-24)16-6-4-14(19)5-7-16/h4-7,13,24H,2-3,8-12H2,1H3
InChIKeyCVOBQHJXSSZMQC-UHFFFAOYSA-N
MW378.47 g/mol
LogP1.70
Rot. Bonds6

About 1-(4-fluorophenyl)-5-(3-hydroxypropyl)-3-(4-methylsulfanylpiperazin-1-yl)pyrazin-2-one

1-(4-fluorophenyl)-5-(3-hydroxypropyl)-3-(4-methylsulfanylpiperazin-1-yl)pyrazin-2-one (PubChem CID 146251973) has the molecular formula C18H23FN4O2S and a molecular weight of 378.47 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-5-(3-hydroxypropyl)-3-(4-methylsulfanylpiperazin-1-yl)pyrazin-2-one.

Molecular Properties

Compound Name1-(4-fluorophenyl)-5-(3-hydroxypropyl)-3-(4-methylsulfanylpiperazin-1-yl)pyrazin-2-one
PubChem CID146251973
Molecular FormulaC18H23FN4O2S
Molecular Weight378.47 g/mol
Exact Mass378.15
IUPAC Name1-(4-fluorophenyl)-5-(3-hydroxypropyl)-3-(4-methylsulfanylpiperazin-1-yl)pyrazin-2-one
SMILESCSN1CCN(c2nc(CCCO)cn(-c3ccc(F)cc3)c2=O)CC1
InChIInChI=1S/C18H23FN4O2S/c1-26-22-10-8-21(9-11-22)17-18(25)23(13-15(20-17)3-2-12-24)16-6-4-14(19)5-7-16/h4-7,13,24H,2-3,8-12H2,1H3
InChIKeyCVOBQHJXSSZMQC-UHFFFAOYSA-N
XLogP1.70
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.47
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-5-(3-hydroxypropyl)-3-(4-methylsulfanylpiperazin-1-yl)pyrazin-2-one?
The IUPAC name of 1-(4-fluorophenyl)-5-(3-hydroxypropyl)-3-(4-methylsulfanylpiperazin-1-yl)pyrazin-2-one (CID 146251973) is 1-(4-fluorophenyl)-5-(3-hydroxypropyl)-3-(4-methylsulfanylpiperazin-1-yl)pyrazin-2-one.
What is the SMILES notation for 1-(4-fluorophenyl)-5-(3-hydroxypropyl)-3-(4-methylsulfanylpiperazin-1-yl)pyrazin-2-one?
The canonical SMILES for 1-(4-fluorophenyl)-5-(3-hydroxypropyl)-3-(4-methylsulfanylpiperazin-1-yl)pyrazin-2-one is CSN1CCN(c2nc(CCCO)cn(-c3ccc(F)cc3)c2=O)CC1.
What is the InChIKey of 1-(4-fluorophenyl)-5-(3-hydroxypropyl)-3-(4-methylsulfanylpiperazin-1-yl)pyrazin-2-one?
The InChIKey is CVOBQHJXSSZMQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23FN4O2S/c1-26-22-10-8-21(9-11-22)17-18(25)23(13-15(20-17)3-2-12-24)16-6-4-14(19)5-7-16/h4-7,13,24H,2-3,8-12H2,1H3.
What are the key properties of 1-(4-fluorophenyl)-5-(3-hydroxypropyl)-3-(4-methylsulfanylpiperazin-1-yl)pyrazin-2-one?
1-(4-fluorophenyl)-5-(3-hydroxypropyl)-3-(4-methylsulfanylpiperazin-1-yl)pyrazin-2-one has a molecular weight of 378.47 g/mol, XLogP of 1.70, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-5-(3-hydroxypropyl)-3-(4-methylsulfanylpiperazin-1-yl)pyrazin-2-one is sourced from PubChem (CID 146251973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).