N-[[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methyl]-2-(2,4-difluorophenyl)ethanamine

C19H16F2N2O2S — CID 86940124

IUPACN-[[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methyl]-2-(2,4-difluorophenyl)ethanamine
SMILESFc1ccc(CCNCc2csc(-c3ccc4c(c3)OCO4)n2)c(F)c1
InChIInChI=1S/C19H16F2N2O2S/c20-14-3-1-12(16(21)8-14)5-6-22-9-15-10-26-19(23-15)13-2-4-17-18(7-13)25-11-24-17/h1-4,7-8,10,22H,5-6,9,11H2
InChIKeyFAZFXEPXXTYOKZ-UHFFFAOYSA-N
MW374.41 g/mol
LogP4.15
Rot. Bonds6

About N-[[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methyl]-2-(2,4-difluorophenyl)ethanamine

N-[[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methyl]-2-(2,4-difluorophenyl)ethanamine (PubChem CID 86940124) has the molecular formula C19H16F2N2O2S and a molecular weight of 374.41 g/mol. Its IUPAC name is N-[[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methyl]-2-(2,4-difluorophenyl)ethanamine.

Molecular Properties

Compound NameN-[[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methyl]-2-(2,4-difluorophenyl)ethanamine
PubChem CID86940124
Molecular FormulaC19H16F2N2O2S
Molecular Weight374.41 g/mol
Exact Mass374.09
IUPAC NameN-[[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methyl]-2-(2,4-difluorophenyl)ethanamine
SMILESFc1ccc(CCNCc2csc(-c3ccc4c(c3)OCO4)n2)c(F)c1
InChIInChI=1S/C19H16F2N2O2S/c20-14-3-1-12(16(21)8-14)5-6-22-9-15-10-26-19(23-15)13-2-4-17-18(7-13)25-11-24-17/h1-4,7-8,10,22H,5-6,9,11H2
InChIKeyFAZFXEPXXTYOKZ-UHFFFAOYSA-N
XLogP4.15
TPSA43.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.41
LogP ≤ 54.15
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-[[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methyl]-2-(2,4-difluorophenyl)ethanamine?
The IUPAC name of N-[[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methyl]-2-(2,4-difluorophenyl)ethanamine (CID 86940124) is N-[[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methyl]-2-(2,4-difluorophenyl)ethanamine.
What is the SMILES notation for N-[[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methyl]-2-(2,4-difluorophenyl)ethanamine?
The canonical SMILES for N-[[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methyl]-2-(2,4-difluorophenyl)ethanamine is Fc1ccc(CCNCc2csc(-c3ccc4c(c3)OCO4)n2)c(F)c1.
What is the InChIKey of N-[[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methyl]-2-(2,4-difluorophenyl)ethanamine?
The InChIKey is FAZFXEPXXTYOKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F2N2O2S/c20-14-3-1-12(16(21)8-14)5-6-22-9-15-10-26-19(23-15)13-2-4-17-18(7-13)25-11-24-17/h1-4,7-8,10,22H,5-6,9,11H2.
What are the key properties of N-[[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methyl]-2-(2,4-difluorophenyl)ethanamine?
N-[[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methyl]-2-(2,4-difluorophenyl)ethanamine has a molecular weight of 374.41 g/mol, XLogP of 4.15, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methyl]-2-(2,4-difluorophenyl)ethanamine is sourced from PubChem (CID 86940124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).