3-(1,3-benzodioxol-5-yl)-N-[4-(1-benzofuran-2-yl)-1,3-thiazol-2-yl]propanamide

C21H16N2O4S — CID 41255563

IUPAC3-(1,3-benzodioxol-5-yl)-N-[4-(1-benzofuran-2-yl)-1,3-thiazol-2-yl]propanamide
SMILESO=C(CCc1ccc2c(c1)OCO2)Nc1nc(-c2cc3ccccc3o2)cs1
InChIInChI=1S/C21H16N2O4S/c24-20(8-6-13-5-7-17-19(9-13)26-12-25-17)23-21-22-15(11-28-21)18-10-14-3-1-2-4-16(14)27-18/h1-5,7,9-11H,6,8,12H2,(H,22,23,24)
InChIKeyLKGYDFOLPXBQFL-UHFFFAOYSA-N
MW392.44 g/mol
LogP4.86
Rot. Bonds5

About 3-(1,3-benzodioxol-5-yl)-N-[4-(1-benzofuran-2-yl)-1,3-thiazol-2-yl]propanamide

3-(1,3-benzodioxol-5-yl)-N-[4-(1-benzofuran-2-yl)-1,3-thiazol-2-yl]propanamide (PubChem CID 41255563) has the molecular formula C21H16N2O4S and a molecular weight of 392.44 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-N-[4-(1-benzofuran-2-yl)-1,3-thiazol-2-yl]propanamide.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-N-[4-(1-benzofuran-2-yl)-1,3-thiazol-2-yl]propanamide
PubChem CID41255563
Molecular FormulaC21H16N2O4S
Molecular Weight392.44 g/mol
Exact Mass392.08
IUPAC Name3-(1,3-benzodioxol-5-yl)-N-[4-(1-benzofuran-2-yl)-1,3-thiazol-2-yl]propanamide
SMILESO=C(CCc1ccc2c(c1)OCO2)Nc1nc(-c2cc3ccccc3o2)cs1
InChIInChI=1S/C21H16N2O4S/c24-20(8-6-13-5-7-17-19(9-13)26-12-25-17)23-21-22-15(11-28-21)18-10-14-3-1-2-4-16(14)27-18/h1-5,7,9-11H,6,8,12H2,(H,22,23,24)
InChIKeyLKGYDFOLPXBQFL-UHFFFAOYSA-N
XLogP4.86
TPSA73.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.44
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4-(1-benzofuran-2-yl)-1,3-thiazol-2-yl]-3-phenylpropanamide
CID 8702470
N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-3-pyridin-3-ylpropanamide
CID 18127703
2-(1,3-benzodioxol-5-yl)-N-(4-pyridin-4-yl-1,3-thiazol-2-yl)acetamide
CID 41107723
4-(benzenesulfonyl)-N-[4-(1-benzofuran-2-yl)-1,3-thiazol-2-yl]butanamide
CID 25319300
2-(1,3-benzodioxol-5-yl)-N-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]acetamide
CID 41107572
N-[4-(1-benzofuran-2-yl)-1,3-thiazol-2-yl]-3-(4-fluorophenyl)sulfonylpropanamide
CID 18589698
N-[4-(1-benzofuran-2-yl)-1,3-thiazol-2-yl]-4-(4-fluorophenyl)sulfanylbutanamide
CID 8702534
3-(1,3-benzodioxol-5-yl)-N-[4-[[(3S,5R)-3,5-dimethylpiperidin-1-yl]methyl]-1,3-thiazol-2-yl]propanamide
CID 30192815
N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-2-(4-methylphenyl)acetamide
CID 18198225
N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-4-pyrrol-1-ylbutanamide
CID 127255198
N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-3-phenoxypropanamide
CID 30728939
N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-3-(3-methylimidazol-4-yl)propanamide
CID 99794755

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-N-[4-(1-benzofuran-2-yl)-1,3-thiazol-2-yl]propanamide?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-N-[4-(1-benzofuran-2-yl)-1,3-thiazol-2-yl]propanamide (CID 41255563) is 3-(1,3-benzodioxol-5-yl)-N-[4-(1-benzofuran-2-yl)-1,3-thiazol-2-yl]propanamide.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-N-[4-(1-benzofuran-2-yl)-1,3-thiazol-2-yl]propanamide?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-N-[4-(1-benzofuran-2-yl)-1,3-thiazol-2-yl]propanamide is O=C(CCc1ccc2c(c1)OCO2)Nc1nc(-c2cc3ccccc3o2)cs1.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-N-[4-(1-benzofuran-2-yl)-1,3-thiazol-2-yl]propanamide?
The InChIKey is LKGYDFOLPXBQFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N2O4S/c24-20(8-6-13-5-7-17-19(9-13)26-12-25-17)23-21-22-15(11-28-21)18-10-14-3-1-2-4-16(14)27-18/h1-5,7,9-11H,6,8,12H2,(H,22,23,24).
What are the key properties of 3-(1,3-benzodioxol-5-yl)-N-[4-(1-benzofuran-2-yl)-1,3-thiazol-2-yl]propanamide?
3-(1,3-benzodioxol-5-yl)-N-[4-(1-benzofuran-2-yl)-1,3-thiazol-2-yl]propanamide has a molecular weight of 392.44 g/mol, XLogP of 4.86, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-N-[4-(1-benzofuran-2-yl)-1,3-thiazol-2-yl]propanamide is sourced from PubChem (CID 41255563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).