2-(1,3-benzodioxol-5-yloxy)-N-[4-[2-(4-fluorophenoxy)ethyl]-1,3-thiazol-2-yl]-2-methylpropanamide

C22H21FN2O5S — CID 87418537

IUPAC2-(1,3-benzodioxol-5-yloxy)-N-[4-[2-(4-fluorophenoxy)ethyl]-1,3-thiazol-2-yl]-2-methylpropanamide
SMILESCC(C)(Oc1ccc2c(c1)OCO2)C(=O)Nc1nc(CCOc2ccc(F)cc2)cs1
InChIInChI=1S/C22H21FN2O5S/c1-22(2,30-17-7-8-18-19(11-17)29-13-28-18)20(26)25-21-24-15(12-31-21)9-10-27-16-5-3-14(23)4-6-16/h3-8,11-12H,9-10,13H2,1-2H3,(H,24,25,26)
InChIKeyKMFDTCAGZDDFHJ-UHFFFAOYSA-N
MW444.48 g/mol
LogP4.43
Rot. Bonds8

About 2-(1,3-benzodioxol-5-yloxy)-N-[4-[2-(4-fluorophenoxy)ethyl]-1,3-thiazol-2-yl]-2-methylpropanamide

2-(1,3-benzodioxol-5-yloxy)-N-[4-[2-(4-fluorophenoxy)ethyl]-1,3-thiazol-2-yl]-2-methylpropanamide (PubChem CID 87418537) has the molecular formula C22H21FN2O5S and a molecular weight of 444.48 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yloxy)-N-[4-[2-(4-fluorophenoxy)ethyl]-1,3-thiazol-2-yl]-2-methylpropanamide.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yloxy)-N-[4-[2-(4-fluorophenoxy)ethyl]-1,3-thiazol-2-yl]-2-methylpropanamide
PubChem CID87418537
Molecular FormulaC22H21FN2O5S
Molecular Weight444.48 g/mol
Exact Mass444.12
IUPAC Name2-(1,3-benzodioxol-5-yloxy)-N-[4-[2-(4-fluorophenoxy)ethyl]-1,3-thiazol-2-yl]-2-methylpropanamide
SMILESCC(C)(Oc1ccc2c(c1)OCO2)C(=O)Nc1nc(CCOc2ccc(F)cc2)cs1
InChIInChI=1S/C22H21FN2O5S/c1-22(2,30-17-7-8-18-19(11-17)29-13-28-18)20(26)25-21-24-15(12-31-21)9-10-27-16-5-3-14(23)4-6-16/h3-8,11-12H,9-10,13H2,1-2H3,(H,24,25,26)
InChIKeyKMFDTCAGZDDFHJ-UHFFFAOYSA-N
XLogP4.43
TPSA78.91 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.48
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yloxy)-N-[4-[2-(4-fluorophenoxy)ethyl]-1,3-thiazol-2-yl]-2-methylpropanamide?
The IUPAC name of 2-(1,3-benzodioxol-5-yloxy)-N-[4-[2-(4-fluorophenoxy)ethyl]-1,3-thiazol-2-yl]-2-methylpropanamide (CID 87418537) is 2-(1,3-benzodioxol-5-yloxy)-N-[4-[2-(4-fluorophenoxy)ethyl]-1,3-thiazol-2-yl]-2-methylpropanamide.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yloxy)-N-[4-[2-(4-fluorophenoxy)ethyl]-1,3-thiazol-2-yl]-2-methylpropanamide?
The canonical SMILES for 2-(1,3-benzodioxol-5-yloxy)-N-[4-[2-(4-fluorophenoxy)ethyl]-1,3-thiazol-2-yl]-2-methylpropanamide is CC(C)(Oc1ccc2c(c1)OCO2)C(=O)Nc1nc(CCOc2ccc(F)cc2)cs1.
What is the InChIKey of 2-(1,3-benzodioxol-5-yloxy)-N-[4-[2-(4-fluorophenoxy)ethyl]-1,3-thiazol-2-yl]-2-methylpropanamide?
The InChIKey is KMFDTCAGZDDFHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN2O5S/c1-22(2,30-17-7-8-18-19(11-17)29-13-28-18)20(26)25-21-24-15(12-31-21)9-10-27-16-5-3-14(23)4-6-16/h3-8,11-12H,9-10,13H2,1-2H3,(H,24,25,26).
What are the key properties of 2-(1,3-benzodioxol-5-yloxy)-N-[4-[2-(4-fluorophenoxy)ethyl]-1,3-thiazol-2-yl]-2-methylpropanamide?
2-(1,3-benzodioxol-5-yloxy)-N-[4-[2-(4-fluorophenoxy)ethyl]-1,3-thiazol-2-yl]-2-methylpropanamide has a molecular weight of 444.48 g/mol, XLogP of 4.43, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yloxy)-N-[4-[2-(4-fluorophenoxy)ethyl]-1,3-thiazol-2-yl]-2-methylpropanamide is sourced from PubChem (CID 87418537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).