1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl]propan-1-amine

C21H21FN2O2S — CID 78905271

IUPAC1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl]propan-1-amine
SMILESCCC(NCc1csc(-c2ccc(F)cc2)n1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C21H21FN2O2S/c1-2-18(15-5-8-19-20(11-15)26-10-9-25-19)23-12-17-13-27-21(24-17)14-3-6-16(22)7-4-14/h3-8,11,13,18,23H,2,9-10,12H2,1H3
InChIKeyOFHWHDLMGSONCW-UHFFFAOYSA-N
MW384.48 g/mol
LogP4.96
Rot. Bonds6

About 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl]propan-1-amine

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl]propan-1-amine (PubChem CID 78905271) has the molecular formula C21H21FN2O2S and a molecular weight of 384.48 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl]propan-1-amine.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl]propan-1-amine
PubChem CID78905271
Molecular FormulaC21H21FN2O2S
Molecular Weight384.48 g/mol
Exact Mass384.13
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl]propan-1-amine
SMILESCCC(NCc1csc(-c2ccc(F)cc2)n1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C21H21FN2O2S/c1-2-18(15-5-8-19-20(11-15)26-10-9-25-19)23-12-17-13-27-21(24-17)14-3-6-16(22)7-4-14/h3-8,11,13,18,23H,2,9-10,12H2,1H3
InChIKeyOFHWHDLMGSONCW-UHFFFAOYSA-N
XLogP4.96
TPSA43.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl]propan-1-amine?
The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl]propan-1-amine (CID 78905271) is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl]propan-1-amine.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl]propan-1-amine?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl]propan-1-amine is CCC(NCc1csc(-c2ccc(F)cc2)n1)c1ccc2c(c1)OCCO2.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl]propan-1-amine?
The InChIKey is OFHWHDLMGSONCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN2O2S/c1-2-18(15-5-8-19-20(11-15)26-10-9-25-19)23-12-17-13-27-21(24-17)14-3-6-16(22)7-4-14/h3-8,11,13,18,23H,2,9-10,12H2,1H3.
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl]propan-1-amine?
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl]propan-1-amine has a molecular weight of 384.48 g/mol, XLogP of 4.96, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl]propan-1-amine is sourced from PubChem (CID 78905271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).