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

C19H25FN4O2S — CID 146252165

IUPAC1-[(4-fluorophenyl)methyl]-5-[3-(methylamino)propyl]-3-(1-oxo-1,4-thiazinan-4-yl)pyrazin-2-one
SMILESCNCCCc1cn(Cc2ccc(F)cc2)c(=O)c(N2CCS(=O)CC2)n1
InChIInChI=1S/C19H25FN4O2S/c1-21-8-2-3-17-14-24(13-15-4-6-16(20)7-5-15)19(25)18(22-17)23-9-11-27(26)12-10-23/h4-7,14,21H,2-3,8-13H2,1H3
InChIKeyURTJPDHNRQKOEG-UHFFFAOYSA-N
MW392.50 g/mol
LogP1.15
Rot. Bonds7

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

1-[(4-fluorophenyl)methyl]-5-[3-(methylamino)propyl]-3-(1-oxo-1,4-thiazinan-4-yl)pyrazin-2-one (PubChem CID 146252165) has the molecular formula C19H25FN4O2S and a molecular weight of 392.50 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)methyl]-5-[3-(methylamino)propyl]-3-(1-oxo-1,4-thiazinan-4-yl)pyrazin-2-one.

Molecular Properties

Compound Name1-[(4-fluorophenyl)methyl]-5-[3-(methylamino)propyl]-3-(1-oxo-1,4-thiazinan-4-yl)pyrazin-2-one
PubChem CID146252165
Molecular FormulaC19H25FN4O2S
Molecular Weight392.50 g/mol
Exact Mass392.17
IUPAC Name1-[(4-fluorophenyl)methyl]-5-[3-(methylamino)propyl]-3-(1-oxo-1,4-thiazinan-4-yl)pyrazin-2-one
SMILESCNCCCc1cn(Cc2ccc(F)cc2)c(=O)c(N2CCS(=O)CC2)n1
InChIInChI=1S/C19H25FN4O2S/c1-21-8-2-3-17-14-24(13-15-4-6-16(20)7-5-15)19(25)18(22-17)23-9-11-27(26)12-10-23/h4-7,14,21H,2-3,8-13H2,1H3
InChIKeyURTJPDHNRQKOEG-UHFFFAOYSA-N
XLogP1.15
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.50
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluorophenyl)methyl]-5-[3-(methylamino)propyl]-3-(1-oxo-1,4-thiazinan-4-yl)pyrazin-2-one?
The IUPAC name of 1-[(4-fluorophenyl)methyl]-5-[3-(methylamino)propyl]-3-(1-oxo-1,4-thiazinan-4-yl)pyrazin-2-one (CID 146252165) is 1-[(4-fluorophenyl)methyl]-5-[3-(methylamino)propyl]-3-(1-oxo-1,4-thiazinan-4-yl)pyrazin-2-one.
What is the SMILES notation for 1-[(4-fluorophenyl)methyl]-5-[3-(methylamino)propyl]-3-(1-oxo-1,4-thiazinan-4-yl)pyrazin-2-one?
The canonical SMILES for 1-[(4-fluorophenyl)methyl]-5-[3-(methylamino)propyl]-3-(1-oxo-1,4-thiazinan-4-yl)pyrazin-2-one is CNCCCc1cn(Cc2ccc(F)cc2)c(=O)c(N2CCS(=O)CC2)n1.
What is the InChIKey of 1-[(4-fluorophenyl)methyl]-5-[3-(methylamino)propyl]-3-(1-oxo-1,4-thiazinan-4-yl)pyrazin-2-one?
The InChIKey is URTJPDHNRQKOEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25FN4O2S/c1-21-8-2-3-17-14-24(13-15-4-6-16(20)7-5-15)19(25)18(22-17)23-9-11-27(26)12-10-23/h4-7,14,21H,2-3,8-13H2,1H3.
What are the key properties of 1-[(4-fluorophenyl)methyl]-5-[3-(methylamino)propyl]-3-(1-oxo-1,4-thiazinan-4-yl)pyrazin-2-one?
1-[(4-fluorophenyl)methyl]-5-[3-(methylamino)propyl]-3-(1-oxo-1,4-thiazinan-4-yl)pyrazin-2-one has a molecular weight of 392.50 g/mol, XLogP of 1.15, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-fluorophenyl)methyl]-5-[3-(methylamino)propyl]-3-(1-oxo-1,4-thiazinan-4-yl)pyrazin-2-one is sourced from PubChem (CID 146252165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).