N-[[1-(1-oxo-1,4-thiazinan-4-yl)isoquinolin-4-yl]methyl]ethanamine

C16H21N3OS — CID 106775599

IUPACN-[[1-(1-oxo-1,4-thiazinan-4-yl)isoquinolin-4-yl]methyl]ethanamine
SMILESCCNCc1cnc(N2CCS(=O)CC2)c2ccccc12
InChIInChI=1S/C16H21N3OS/c1-2-17-11-13-12-18-16(15-6-4-3-5-14(13)15)19-7-9-21(20)10-8-19/h3-6,12,17H,2,7-11H2,1H3
InChIKeyRYIHXKWUAOHXEK-UHFFFAOYSA-N
MW303.43 g/mol
LogP1.91
Rot. Bonds4

About N-[[1-(1-oxo-1,4-thiazinan-4-yl)isoquinolin-4-yl]methyl]ethanamine

N-[[1-(1-oxo-1,4-thiazinan-4-yl)isoquinolin-4-yl]methyl]ethanamine (PubChem CID 106775599) has the molecular formula C16H21N3OS and a molecular weight of 303.43 g/mol. Its IUPAC name is N-[[1-(1-oxo-1,4-thiazinan-4-yl)isoquinolin-4-yl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[1-(1-oxo-1,4-thiazinan-4-yl)isoquinolin-4-yl]methyl]ethanamine
PubChem CID106775599
Molecular FormulaC16H21N3OS
Molecular Weight303.43 g/mol
Exact Mass303.14
IUPAC NameN-[[1-(1-oxo-1,4-thiazinan-4-yl)isoquinolin-4-yl]methyl]ethanamine
SMILESCCNCc1cnc(N2CCS(=O)CC2)c2ccccc12
InChIInChI=1S/C16H21N3OS/c1-2-17-11-13-12-18-16(15-6-4-3-5-14(13)15)19-7-9-21(20)10-8-19/h3-6,12,17H,2,7-11H2,1H3
InChIKeyRYIHXKWUAOHXEK-UHFFFAOYSA-N
XLogP1.91
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.43
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[[1-(1-oxo-1,4-thiazinan-4-yl)isoquinolin-4-yl]methyl]ethanamine with MolForge

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Related Compounds

N-[[5-fluoro-2-(1-oxo-1,4-thiazinan-4-yl)-3-pyridinyl]methyl]ethanamine
CID 114035285
N-[[1-(3-methoxypyrrolidin-1-yl)isoquinolin-4-yl]methyl]ethanamine
CID 106777093
N-[[1-(2-azabicyclo[2.2.1]heptan-2-yl)isoquinolin-4-yl]methyl]ethanamine
CID 106775701
[1-(azepan-1-yl)isoquinolin-4-yl]methanol
CID 106767904
N-tert-butyl-4-(ethylaminomethyl)isoquinolin-1-amine
CID 106776820
N-methyl-1-[1-(4-methyl-1,4-diazepan-1-yl)isoquinolin-4-yl]methanamine
CID 106774974
N-[[4-(1-oxo-1,4-thiazinan-4-yl)phenyl]methyl]ethanamine
CID 54977464
N-[(1-phenoxyisoquinolin-4-yl)methyl]ethanamine
CID 106777404
1-(azocan-1-yl)-4-(chloromethyl)isoquinoline
CID 106768958
1-[1-(3,5-dimethylpiperidin-1-yl)isoquinolin-4-yl]-N-methylmethanamine
CID 106774888
N-[[2-chloro-6-(1-oxo-1,4-thiazinan-4-yl)phenyl]methyl]ethanamine
CID 54977416
N-[[5-chloro-6-(1-oxo-1,4-thiazinan-4-yl)-3-pyridinyl]methyl]propan-1-amine
CID 62293345

Frequently Asked Questions

What is the IUPAC name of N-[[1-(1-oxo-1,4-thiazinan-4-yl)isoquinolin-4-yl]methyl]ethanamine?
The IUPAC name of N-[[1-(1-oxo-1,4-thiazinan-4-yl)isoquinolin-4-yl]methyl]ethanamine (CID 106775599) is N-[[1-(1-oxo-1,4-thiazinan-4-yl)isoquinolin-4-yl]methyl]ethanamine.
What is the SMILES notation for N-[[1-(1-oxo-1,4-thiazinan-4-yl)isoquinolin-4-yl]methyl]ethanamine?
The canonical SMILES for N-[[1-(1-oxo-1,4-thiazinan-4-yl)isoquinolin-4-yl]methyl]ethanamine is CCNCc1cnc(N2CCS(=O)CC2)c2ccccc12.
What is the InChIKey of N-[[1-(1-oxo-1,4-thiazinan-4-yl)isoquinolin-4-yl]methyl]ethanamine?
The InChIKey is RYIHXKWUAOHXEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3OS/c1-2-17-11-13-12-18-16(15-6-4-3-5-14(13)15)19-7-9-21(20)10-8-19/h3-6,12,17H,2,7-11H2,1H3.
What are the key properties of N-[[1-(1-oxo-1,4-thiazinan-4-yl)isoquinolin-4-yl]methyl]ethanamine?
N-[[1-(1-oxo-1,4-thiazinan-4-yl)isoquinolin-4-yl]methyl]ethanamine has a molecular weight of 303.43 g/mol, XLogP of 1.91, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(1-oxo-1,4-thiazinan-4-yl)isoquinolin-4-yl]methyl]ethanamine is sourced from PubChem (CID 106775599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).