1-(3,4-diethoxyphenyl)-N-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl]ethanamine

C22H25FN2O2S — CID 78787972

IUPAC1-(3,4-diethoxyphenyl)-N-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl]ethanamine
SMILESCCOc1ccc(C(C)NCc2csc(-c3ccc(F)cc3)n2)cc1OCC
InChIInChI=1S/C22H25FN2O2S/c1-4-26-20-11-8-17(12-21(20)27-5-2)15(3)24-13-19-14-28-22(25-19)16-6-9-18(23)10-7-16/h6-12,14-15,24H,4-5,13H2,1-3H3
InChIKeyQXOJNELSLGJZCB-UHFFFAOYSA-N
MW400.52 g/mol
LogP5.60
Rot. Bonds9

About 1-(3,4-diethoxyphenyl)-N-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl]ethanamine

1-(3,4-diethoxyphenyl)-N-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl]ethanamine (PubChem CID 78787972) has the molecular formula C22H25FN2O2S and a molecular weight of 400.52 g/mol. Its IUPAC name is 1-(3,4-diethoxyphenyl)-N-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl]ethanamine.

Molecular Properties

Compound Name1-(3,4-diethoxyphenyl)-N-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl]ethanamine
PubChem CID78787972
Molecular FormulaC22H25FN2O2S
Molecular Weight400.52 g/mol
Exact Mass400.16
IUPAC Name1-(3,4-diethoxyphenyl)-N-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl]ethanamine
SMILESCCOc1ccc(C(C)NCc2csc(-c3ccc(F)cc3)n2)cc1OCC
InChIInChI=1S/C22H25FN2O2S/c1-4-26-20-11-8-17(12-21(20)27-5-2)15(3)24-13-19-14-28-22(25-19)16-6-9-18(23)10-7-16/h6-12,14-15,24H,4-5,13H2,1-3H3
InChIKeyQXOJNELSLGJZCB-UHFFFAOYSA-N
XLogP5.60
TPSA43.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.52
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-diethoxyphenyl)-N-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl]ethanamine?
The IUPAC name of 1-(3,4-diethoxyphenyl)-N-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl]ethanamine (CID 78787972) is 1-(3,4-diethoxyphenyl)-N-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl]ethanamine.
What is the SMILES notation for 1-(3,4-diethoxyphenyl)-N-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl]ethanamine?
The canonical SMILES for 1-(3,4-diethoxyphenyl)-N-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl]ethanamine is CCOc1ccc(C(C)NCc2csc(-c3ccc(F)cc3)n2)cc1OCC.
What is the InChIKey of 1-(3,4-diethoxyphenyl)-N-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl]ethanamine?
The InChIKey is QXOJNELSLGJZCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN2O2S/c1-4-26-20-11-8-17(12-21(20)27-5-2)15(3)24-13-19-14-28-22(25-19)16-6-9-18(23)10-7-16/h6-12,14-15,24H,4-5,13H2,1-3H3.
What are the key properties of 1-(3,4-diethoxyphenyl)-N-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl]ethanamine?
1-(3,4-diethoxyphenyl)-N-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl]ethanamine has a molecular weight of 400.52 g/mol, XLogP of 5.60, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-diethoxyphenyl)-N-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl]ethanamine is sourced from PubChem (CID 78787972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).