N-[[3-fluoro-4-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]phenyl]methyl]-2-methoxyethanamine

C14H17FN2O2S — CID 106926596

IUPACN-[[3-fluoro-4-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]phenyl]methyl]-2-methoxyethanamine
SMILESCOCCNCc1ccc(Sc2nc(C)co2)c(F)c1
InChIInChI=1S/C14H17FN2O2S/c1-10-9-19-14(17-10)20-13-4-3-11(7-12(13)15)8-16-5-6-18-2/h3-4,7,9,16H,5-6,8H2,1-2H3
InChIKeyHWSSMSLNMZCGCV-UHFFFAOYSA-N
MW296.37 g/mol
LogP3.01
Rot. Bonds7

About N-[[3-fluoro-4-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]phenyl]methyl]-2-methoxyethanamine

N-[[3-fluoro-4-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]phenyl]methyl]-2-methoxyethanamine (PubChem CID 106926596) has the molecular formula C14H17FN2O2S and a molecular weight of 296.37 g/mol. Its IUPAC name is N-[[3-fluoro-4-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]phenyl]methyl]-2-methoxyethanamine.

Molecular Properties

Compound NameN-[[3-fluoro-4-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]phenyl]methyl]-2-methoxyethanamine
PubChem CID106926596
Molecular FormulaC14H17FN2O2S
Molecular Weight296.37 g/mol
Exact Mass296.10
IUPAC NameN-[[3-fluoro-4-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]phenyl]methyl]-2-methoxyethanamine
SMILESCOCCNCc1ccc(Sc2nc(C)co2)c(F)c1
InChIInChI=1S/C14H17FN2O2S/c1-10-9-19-14(17-10)20-13-4-3-11(7-12(13)15)8-16-5-6-18-2/h3-4,7,9,16H,5-6,8H2,1-2H3
InChIKeyHWSSMSLNMZCGCV-UHFFFAOYSA-N
XLogP3.01
TPSA47.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 N-[[3-fluoro-4-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]phenyl]methyl]-2-methoxyethanamine?
The IUPAC name of N-[[3-fluoro-4-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]phenyl]methyl]-2-methoxyethanamine (CID 106926596) is N-[[3-fluoro-4-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]phenyl]methyl]-2-methoxyethanamine.
What is the SMILES notation for N-[[3-fluoro-4-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]phenyl]methyl]-2-methoxyethanamine?
The canonical SMILES for N-[[3-fluoro-4-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]phenyl]methyl]-2-methoxyethanamine is COCCNCc1ccc(Sc2nc(C)co2)c(F)c1.
What is the InChIKey of N-[[3-fluoro-4-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]phenyl]methyl]-2-methoxyethanamine?
The InChIKey is HWSSMSLNMZCGCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FN2O2S/c1-10-9-19-14(17-10)20-13-4-3-11(7-12(13)15)8-16-5-6-18-2/h3-4,7,9,16H,5-6,8H2,1-2H3.
What are the key properties of N-[[3-fluoro-4-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]phenyl]methyl]-2-methoxyethanamine?
N-[[3-fluoro-4-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]phenyl]methyl]-2-methoxyethanamine has a molecular weight of 296.37 g/mol, XLogP of 3.01, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-fluoro-4-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]phenyl]methyl]-2-methoxyethanamine is sourced from PubChem (CID 106926596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).