5-(3-aminopropyl)-1-[(4-fluorophenyl)methyl]-3-(1-oxo-1,4-thiazinan-4-yl)pyrazin-2-one

C18H23FN4O2S — CID 146251976

IUPAC5-(3-aminopropyl)-1-[(4-fluorophenyl)methyl]-3-(1-oxo-1,4-thiazinan-4-yl)pyrazin-2-one
SMILESNCCCc1cn(Cc2ccc(F)cc2)c(=O)c(N2CCS(=O)CC2)n1
InChIInChI=1S/C18H23FN4O2S/c19-15-5-3-14(4-6-15)12-23-13-16(2-1-7-20)21-17(18(23)24)22-8-10-26(25)11-9-22/h3-6,13H,1-2,7-12,20H2
InChIKeyYOWACTGEOQKAJS-UHFFFAOYSA-N
MW378.47 g/mol
LogP0.89
Rot. Bonds6

About 5-(3-aminopropyl)-1-[(4-fluorophenyl)methyl]-3-(1-oxo-1,4-thiazinan-4-yl)pyrazin-2-one

5-(3-aminopropyl)-1-[(4-fluorophenyl)methyl]-3-(1-oxo-1,4-thiazinan-4-yl)pyrazin-2-one (PubChem CID 146251976) has the molecular formula C18H23FN4O2S and a molecular weight of 378.47 g/mol. Its IUPAC name is 5-(3-aminopropyl)-1-[(4-fluorophenyl)methyl]-3-(1-oxo-1,4-thiazinan-4-yl)pyrazin-2-one.

Molecular Properties

Compound Name5-(3-aminopropyl)-1-[(4-fluorophenyl)methyl]-3-(1-oxo-1,4-thiazinan-4-yl)pyrazin-2-one
PubChem CID146251976
Molecular FormulaC18H23FN4O2S
Molecular Weight378.47 g/mol
Exact Mass378.15
IUPAC Name5-(3-aminopropyl)-1-[(4-fluorophenyl)methyl]-3-(1-oxo-1,4-thiazinan-4-yl)pyrazin-2-one
SMILESNCCCc1cn(Cc2ccc(F)cc2)c(=O)c(N2CCS(=O)CC2)n1
InChIInChI=1S/C18H23FN4O2S/c19-15-5-3-14(4-6-15)12-23-13-16(2-1-7-20)21-17(18(23)24)22-8-10-26(25)11-9-22/h3-6,13H,1-2,7-12,20H2
InChIKeyYOWACTGEOQKAJS-UHFFFAOYSA-N
XLogP0.89
TPSA81.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.47
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[ethyl-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]amino]-N-[(4-fluorophenyl)methyl]acetamide
CID 4880188
3-Piperazin-1-yl-1-[(2,4,5-trifluorophenyl)methyl]pyrazin-2-one
CID 10245675
3-[4-[(2-Fluorophenyl)methylsulfonyl]piperidin-1-yl]-1-methylpyrazin-2-one
CID 23061236
3-[4-[(2-Fluorophenyl)methylsulfinyl]piperidin-1-yl]-1-methylpyrazin-2-one
CID 23061280
(2S)-N-[2-(4-fluorophenyl)-6-oxo-1-[2-(2-phenylethylsulfonyl)ethyl]pyrimidin-5-yl]-2-(methylamino)propanamide
CID 25109460
(2S)-N-[2-(4-fluorophenyl)-6-oxo-1-[2-(2-phenylethylsulfanyl)ethyl]pyrimidin-5-yl]-2-(methylamino)propanamide
CID 25109522
N-[2-(4-fluorophenyl)-6-oxo-1-[2-(2-phenylethylsulfanyl)ethyl]pyrimidin-5-yl]-2-(methylamino)propanamide
CID 67317934
N-[2-(4-fluorophenyl)-6-oxo-1-[2-(2-phenylethylsulfonyl)ethyl]pyrimidin-5-yl]-2-(methylamino)propanamide
CID 67318434
2-[[2-(4-Fluorophenyl)-6-oxo-1-[2-(2-phenylethylsulfonyl)ethyl]pyrimidin-5-yl]-methylamino]propanamide
CID 67994649
(2S)-N-[4-[2-(1,4-dihydroisoindol-2-yl)-2-oxoethyl]-5-(4-fluorophenyl)-3-oxopyrazin-2-yl]-2-(methylamino)propanamide
CID 68806558
N-[2-(4-fluorophenyl)-6-oxo-1-[2-(2-phenylethylsulfonyl)ethyl]pyrimidin-5-yl]-2-(methylamino)acetamide
CID 71093992
3-[6-(1,1-Dihydroxy-1,4-thiazinan-4-yl)-4-[(4-fluorophenyl)methyl]-5-oxopyrazin-2-yl]propanal
CID 146242906

Frequently Asked Questions

What is the IUPAC name of 5-(3-aminopropyl)-1-[(4-fluorophenyl)methyl]-3-(1-oxo-1,4-thiazinan-4-yl)pyrazin-2-one?
The IUPAC name of 5-(3-aminopropyl)-1-[(4-fluorophenyl)methyl]-3-(1-oxo-1,4-thiazinan-4-yl)pyrazin-2-one (CID 146251976) is 5-(3-aminopropyl)-1-[(4-fluorophenyl)methyl]-3-(1-oxo-1,4-thiazinan-4-yl)pyrazin-2-one.
What is the SMILES notation for 5-(3-aminopropyl)-1-[(4-fluorophenyl)methyl]-3-(1-oxo-1,4-thiazinan-4-yl)pyrazin-2-one?
The canonical SMILES for 5-(3-aminopropyl)-1-[(4-fluorophenyl)methyl]-3-(1-oxo-1,4-thiazinan-4-yl)pyrazin-2-one is NCCCc1cn(Cc2ccc(F)cc2)c(=O)c(N2CCS(=O)CC2)n1.
What is the InChIKey of 5-(3-aminopropyl)-1-[(4-fluorophenyl)methyl]-3-(1-oxo-1,4-thiazinan-4-yl)pyrazin-2-one?
The InChIKey is YOWACTGEOQKAJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23FN4O2S/c19-15-5-3-14(4-6-15)12-23-13-16(2-1-7-20)21-17(18(23)24)22-8-10-26(25)11-9-22/h3-6,13H,1-2,7-12,20H2.
What are the key properties of 5-(3-aminopropyl)-1-[(4-fluorophenyl)methyl]-3-(1-oxo-1,4-thiazinan-4-yl)pyrazin-2-one?
5-(3-aminopropyl)-1-[(4-fluorophenyl)methyl]-3-(1-oxo-1,4-thiazinan-4-yl)pyrazin-2-one has a molecular weight of 378.47 g/mol, XLogP of 0.89, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-aminopropyl)-1-[(4-fluorophenyl)methyl]-3-(1-oxo-1,4-thiazinan-4-yl)pyrazin-2-one is sourced from PubChem (CID 146251976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).