N-[[5-chloro-2-(1-oxo-1,4-thiazinan-4-yl)phenyl]methyl]-2-methoxyethanamine

C14H21ClN2O2S — CID 114849440

IUPACN-[[5-chloro-2-(1-oxo-1,4-thiazinan-4-yl)phenyl]methyl]-2-methoxyethanamine
SMILESCOCCNCc1cc(Cl)ccc1N1CCS(=O)CC1
InChIInChI=1S/C14H21ClN2O2S/c1-19-7-4-16-11-12-10-13(15)2-3-14(12)17-5-8-20(18)9-6-17/h2-3,10,16H,4-9,11H2,1H3
InChIKeyIISDWXIBVRJFGG-UHFFFAOYSA-N
MW316.85 g/mol
LogP1.64
Rot. Bonds6

About N-[[5-chloro-2-(1-oxo-1,4-thiazinan-4-yl)phenyl]methyl]-2-methoxyethanamine

N-[[5-chloro-2-(1-oxo-1,4-thiazinan-4-yl)phenyl]methyl]-2-methoxyethanamine (PubChem CID 114849440) has the molecular formula C14H21ClN2O2S and a molecular weight of 316.85 g/mol. Its IUPAC name is N-[[5-chloro-2-(1-oxo-1,4-thiazinan-4-yl)phenyl]methyl]-2-methoxyethanamine.

Molecular Properties

Compound NameN-[[5-chloro-2-(1-oxo-1,4-thiazinan-4-yl)phenyl]methyl]-2-methoxyethanamine
PubChem CID114849440
Molecular FormulaC14H21ClN2O2S
Molecular Weight316.85 g/mol
Exact Mass316.10
IUPAC NameN-[[5-chloro-2-(1-oxo-1,4-thiazinan-4-yl)phenyl]methyl]-2-methoxyethanamine
SMILESCOCCNCc1cc(Cl)ccc1N1CCS(=O)CC1
InChIInChI=1S/C14H21ClN2O2S/c1-19-7-4-16-11-12-10-13(15)2-3-14(12)17-5-8-20(18)9-6-17/h2-3,10,16H,4-9,11H2,1H3
InChIKeyIISDWXIBVRJFGG-UHFFFAOYSA-N
XLogP1.64
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.85
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[[5-fluoro-2-(1-oxo-1,4-thiazinan-4-yl)phenyl]methyl]-2-methoxyethanamine
CID 63072423
N-[[4-bromo-2-(1-oxo-1,4-thiazinan-4-yl)phenyl]methyl]-2-methoxyethanamine
CID 63072055
N-[[5-chloro-2-(2-methylpiperidin-1-yl)phenyl]methyl]-2-methoxyethanamine
CID 114847257
1-[5-chloro-2-[(2-methoxyethylamino)methyl]phenyl]piperidin-4-ol
CID 114847553
N-[(5-chloro-2-piperidin-1-ylphenyl)methyl]propan-1-amine
CID 114847580
N-[[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]methyl]propan-1-amine
CID 114847273
N-[(2-bromo-5-chlorophenyl)methyl]-2-methoxyethanamine
CID 66161623
N-[[5-chloro-2-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]methyl]-2-methoxyethanamine
CID 114854395
5-chloro-2-(1-oxo-1,4-thiazinan-4-yl)benzaldehyde
CID 114844105
N-[[4-chloro-2-(3-methoxypyrrolidin-1-yl)phenyl]methyl]-2-methoxyethanamine
CID 103535869
N-[[4-chloro-2-(3,4-dimethylpiperazin-1-yl)phenyl]methyl]-2-methoxyethanamine
CID 114851246
N-[[5-chloro-2-[3-(methoxymethyl)pyrrolidin-1-yl]phenyl]methyl]propan-1-amine
CID 114851804

Frequently Asked Questions

What is the IUPAC name of N-[[5-chloro-2-(1-oxo-1,4-thiazinan-4-yl)phenyl]methyl]-2-methoxyethanamine?
The IUPAC name of N-[[5-chloro-2-(1-oxo-1,4-thiazinan-4-yl)phenyl]methyl]-2-methoxyethanamine (CID 114849440) is N-[[5-chloro-2-(1-oxo-1,4-thiazinan-4-yl)phenyl]methyl]-2-methoxyethanamine.
What is the SMILES notation for N-[[5-chloro-2-(1-oxo-1,4-thiazinan-4-yl)phenyl]methyl]-2-methoxyethanamine?
The canonical SMILES for N-[[5-chloro-2-(1-oxo-1,4-thiazinan-4-yl)phenyl]methyl]-2-methoxyethanamine is COCCNCc1cc(Cl)ccc1N1CCS(=O)CC1.
What is the InChIKey of N-[[5-chloro-2-(1-oxo-1,4-thiazinan-4-yl)phenyl]methyl]-2-methoxyethanamine?
The InChIKey is IISDWXIBVRJFGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClN2O2S/c1-19-7-4-16-11-12-10-13(15)2-3-14(12)17-5-8-20(18)9-6-17/h2-3,10,16H,4-9,11H2,1H3.
What are the key properties of N-[[5-chloro-2-(1-oxo-1,4-thiazinan-4-yl)phenyl]methyl]-2-methoxyethanamine?
N-[[5-chloro-2-(1-oxo-1,4-thiazinan-4-yl)phenyl]methyl]-2-methoxyethanamine has a molecular weight of 316.85 g/mol, XLogP of 1.64, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-chloro-2-(1-oxo-1,4-thiazinan-4-yl)phenyl]methyl]-2-methoxyethanamine is sourced from PubChem (CID 114849440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).