N-[(3-fluoro-4-methoxyphenyl)-(4-methyl-1,3-thiazol-2-yl)methyl]-2-methoxyethanamine

C15H19FN2O2S — CID 65101057

IUPACN-[(3-fluoro-4-methoxyphenyl)-(4-methyl-1,3-thiazol-2-yl)methyl]-2-methoxyethanamine
SMILESCOCCNC(c1ccc(OC)c(F)c1)c1nc(C)cs1
InChIInChI=1S/C15H19FN2O2S/c1-10-9-21-15(18-10)14(17-6-7-19-2)11-4-5-13(20-3)12(16)8-11/h4-5,8-9,14,17H,6-7H2,1-3H3
InChIKeyNNKHDSJDERLYSX-UHFFFAOYSA-N
MW310.39 g/mol
LogP2.92
Rot. Bonds7

About N-[(3-fluoro-4-methoxyphenyl)-(4-methyl-1,3-thiazol-2-yl)methyl]-2-methoxyethanamine

N-[(3-fluoro-4-methoxyphenyl)-(4-methyl-1,3-thiazol-2-yl)methyl]-2-methoxyethanamine (PubChem CID 65101057) has the molecular formula C15H19FN2O2S and a molecular weight of 310.39 g/mol. Its IUPAC name is N-[(3-fluoro-4-methoxyphenyl)-(4-methyl-1,3-thiazol-2-yl)methyl]-2-methoxyethanamine.

Molecular Properties

Compound NameN-[(3-fluoro-4-methoxyphenyl)-(4-methyl-1,3-thiazol-2-yl)methyl]-2-methoxyethanamine
PubChem CID65101057
Molecular FormulaC15H19FN2O2S
Molecular Weight310.39 g/mol
Exact Mass310.12
IUPAC NameN-[(3-fluoro-4-methoxyphenyl)-(4-methyl-1,3-thiazol-2-yl)methyl]-2-methoxyethanamine
SMILESCOCCNC(c1ccc(OC)c(F)c1)c1nc(C)cs1
InChIInChI=1S/C15H19FN2O2S/c1-10-9-21-15(18-10)14(17-6-7-19-2)11-4-5-13(20-3)12(16)8-11/h4-5,8-9,14,17H,6-7H2,1-3H3
InChIKeyNNKHDSJDERLYSX-UHFFFAOYSA-N
XLogP2.92
TPSA43.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.39
LogP ≤ 52.92
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-methoxyphenyl)-(4-methyl-1,3-thiazol-2-yl)methyl]-2-methoxyethanamine?
The IUPAC name of N-[(3-fluoro-4-methoxyphenyl)-(4-methyl-1,3-thiazol-2-yl)methyl]-2-methoxyethanamine (CID 65101057) is N-[(3-fluoro-4-methoxyphenyl)-(4-methyl-1,3-thiazol-2-yl)methyl]-2-methoxyethanamine.
What is the SMILES notation for N-[(3-fluoro-4-methoxyphenyl)-(4-methyl-1,3-thiazol-2-yl)methyl]-2-methoxyethanamine?
The canonical SMILES for N-[(3-fluoro-4-methoxyphenyl)-(4-methyl-1,3-thiazol-2-yl)methyl]-2-methoxyethanamine is COCCNC(c1ccc(OC)c(F)c1)c1nc(C)cs1.
What is the InChIKey of N-[(3-fluoro-4-methoxyphenyl)-(4-methyl-1,3-thiazol-2-yl)methyl]-2-methoxyethanamine?
The InChIKey is NNKHDSJDERLYSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19FN2O2S/c1-10-9-21-15(18-10)14(17-6-7-19-2)11-4-5-13(20-3)12(16)8-11/h4-5,8-9,14,17H,6-7H2,1-3H3.
What are the key properties of N-[(3-fluoro-4-methoxyphenyl)-(4-methyl-1,3-thiazol-2-yl)methyl]-2-methoxyethanamine?
N-[(3-fluoro-4-methoxyphenyl)-(4-methyl-1,3-thiazol-2-yl)methyl]-2-methoxyethanamine has a molecular weight of 310.39 g/mol, XLogP of 2.92, 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-methoxyphenyl)-(4-methyl-1,3-thiazol-2-yl)methyl]-2-methoxyethanamine is sourced from PubChem (CID 65101057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).