2-[(2-fluorophenyl)methylsulfanyl]-6-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-diazinan-4-one

C17H22FN3O2S — CID 74610946

IUPAC2-[(2-fluorophenyl)methylsulfanyl]-6-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-diazinan-4-one
SMILESO=C1CC(CC(=O)N2CCCC2)NC(SCc2ccccc2F)N1
InChIInChI=1S/C17H22FN3O2S/c18-14-6-2-1-5-12(14)11-24-17-19-13(9-15(22)20-17)10-16(23)21-7-3-4-8-21/h1-2,5-6,13,17,19H,3-4,7-11H2,(H,20,22)
InChIKeyZYXVFJYXJSIZFY-UHFFFAOYSA-N
MW351.45 g/mol
LogP1.83
Rot. Bonds5

About 2-[(2-fluorophenyl)methylsulfanyl]-6-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-diazinan-4-one

2-[(2-fluorophenyl)methylsulfanyl]-6-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-diazinan-4-one (PubChem CID 74610946) has the molecular formula C17H22FN3O2S and a molecular weight of 351.45 g/mol. Its IUPAC name is 2-[(2-fluorophenyl)methylsulfanyl]-6-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-diazinan-4-one.

Molecular Properties

Compound Name2-[(2-fluorophenyl)methylsulfanyl]-6-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-diazinan-4-one
PubChem CID74610946
Molecular FormulaC17H22FN3O2S
Molecular Weight351.45 g/mol
Exact Mass351.14
IUPAC Name2-[(2-fluorophenyl)methylsulfanyl]-6-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-diazinan-4-one
SMILESO=C1CC(CC(=O)N2CCCC2)NC(SCc2ccccc2F)N1
InChIInChI=1S/C17H22FN3O2S/c18-14-6-2-1-5-12(14)11-24-17-19-13(9-15(22)20-17)10-16(23)21-7-3-4-8-21/h1-2,5-6,13,17,19H,3-4,7-11H2,(H,20,22)
InChIKeyZYXVFJYXJSIZFY-UHFFFAOYSA-N
XLogP1.83
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

6-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2-[(2-fluorophenyl)methylsulfanyl]-1,3-diazinan-4-one
CID 74610966
N-(3-acetamidophenyl)-2-[2-[(2-fluorophenyl)methylsulfanyl]-6-oxo-1,3-diazinan-4-yl]acetamide
CID 74610986
1-[4-(cyclopentanecarbonyl)-1,4-diazepan-1-yl]-2-(2-fluorophenyl)ethanone
CID 110797870
2-[(2-chlorophenyl)methylsulfanyl]-6-methyl-1,3-diazinan-4-one
CID 78175937
2-[2-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-6-oxo-1,3-diazinan-4-yl]-N-(2-phenylethyl)acetamide
CID 85465609
5-[2-[4-(2,3-difluorophenyl)piperazin-1-yl]-2-oxoethyl]pyrrolidin-2-one
CID 138034526
4-[(2,3-difluorophenyl)methyl]-3-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-2-one
CID 56911735
(3S)-4-[(2,3-difluorophenyl)methyl]-3-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-2-one
CID 95726510
1-[4-[3-(2-fluorophenyl)propanoyl]piperazin-1-yl]-2-pyrrolidin-1-ylethane-1,2-dione
CID 55802493
2-[2-[(3-chlorophenyl)methylsulfanyl]-6-oxo-1,3-diazinan-4-yl]acetic acid
CID 74634748
2-(2-fluorophenyl)sulfanyl-1-pyrrolidin-1-ylethanone
CID 39965228
2-[(2-fluorophenyl)methyl-methylamino]-1-pyrrolidin-1-ylethanone
CID 47006721

Frequently Asked Questions

What is the IUPAC name of 2-[(2-fluorophenyl)methylsulfanyl]-6-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-diazinan-4-one?
The IUPAC name of 2-[(2-fluorophenyl)methylsulfanyl]-6-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-diazinan-4-one (CID 74610946) is 2-[(2-fluorophenyl)methylsulfanyl]-6-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-diazinan-4-one.
What is the SMILES notation for 2-[(2-fluorophenyl)methylsulfanyl]-6-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-diazinan-4-one?
The canonical SMILES for 2-[(2-fluorophenyl)methylsulfanyl]-6-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-diazinan-4-one is O=C1CC(CC(=O)N2CCCC2)NC(SCc2ccccc2F)N1.
What is the InChIKey of 2-[(2-fluorophenyl)methylsulfanyl]-6-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-diazinan-4-one?
The InChIKey is ZYXVFJYXJSIZFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22FN3O2S/c18-14-6-2-1-5-12(14)11-24-17-19-13(9-15(22)20-17)10-16(23)21-7-3-4-8-21/h1-2,5-6,13,17,19H,3-4,7-11H2,(H,20,22).
What are the key properties of 2-[(2-fluorophenyl)methylsulfanyl]-6-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-diazinan-4-one?
2-[(2-fluorophenyl)methylsulfanyl]-6-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-diazinan-4-one has a molecular weight of 351.45 g/mol, XLogP of 1.83, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-fluorophenyl)methylsulfanyl]-6-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-diazinan-4-one is sourced from PubChem (CID 74610946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).