2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-N-[2-(2-pyrazol-1-yl-1,3-thiazol-4-yl)ethyl]acetamide

C20H22N4O3S — CID 71802163

IUPAC2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-N-[2-(2-pyrazol-1-yl-1,3-thiazol-4-yl)ethyl]acetamide
SMILESCC1(C)Cc2cccc(OCC(=O)NCCc3csc(-n4cccn4)n3)c2O1
InChIInChI=1S/C20H22N4O3S/c1-20(2)11-14-5-3-6-16(18(14)27-20)26-12-17(25)21-9-7-15-13-28-19(23-15)24-10-4-8-22-24/h3-6,8,10,13H,7,9,11-12H2,1-2H3,(H,21,25)
InChIKeyQAQCDFYXVULWLL-UHFFFAOYSA-N
MW398.49 g/mol
LogP2.78
Rot. Bonds7

About 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-N-[2-(2-pyrazol-1-yl-1,3-thiazol-4-yl)ethyl]acetamide

2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-N-[2-(2-pyrazol-1-yl-1,3-thiazol-4-yl)ethyl]acetamide (PubChem CID 71802163) has the molecular formula C20H22N4O3S and a molecular weight of 398.49 g/mol. Its IUPAC name is 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-N-[2-(2-pyrazol-1-yl-1,3-thiazol-4-yl)ethyl]acetamide.

Molecular Properties

Compound Name2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-N-[2-(2-pyrazol-1-yl-1,3-thiazol-4-yl)ethyl]acetamide
PubChem CID71802163
Molecular FormulaC20H22N4O3S
Molecular Weight398.49 g/mol
Exact Mass398.14
IUPAC Name2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-N-[2-(2-pyrazol-1-yl-1,3-thiazol-4-yl)ethyl]acetamide
SMILESCC1(C)Cc2cccc(OCC(=O)NCCc3csc(-n4cccn4)n3)c2O1
InChIInChI=1S/C20H22N4O3S/c1-20(2)11-14-5-3-6-16(18(14)27-20)26-12-17(25)21-9-7-15-13-28-19(23-15)24-10-4-8-22-24/h3-6,8,10,13H,7,9,11-12H2,1-2H3,(H,21,25)
InChIKeyQAQCDFYXVULWLL-UHFFFAOYSA-N
XLogP2.78
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.49
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-N-[2-(2-pyrazol-1-yl-1,3-thiazol-4-yl)ethyl]acetamide?
The IUPAC name of 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-N-[2-(2-pyrazol-1-yl-1,3-thiazol-4-yl)ethyl]acetamide (CID 71802163) is 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-N-[2-(2-pyrazol-1-yl-1,3-thiazol-4-yl)ethyl]acetamide.
What is the SMILES notation for 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-N-[2-(2-pyrazol-1-yl-1,3-thiazol-4-yl)ethyl]acetamide?
The canonical SMILES for 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-N-[2-(2-pyrazol-1-yl-1,3-thiazol-4-yl)ethyl]acetamide is CC1(C)Cc2cccc(OCC(=O)NCCc3csc(-n4cccn4)n3)c2O1.
What is the InChIKey of 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-N-[2-(2-pyrazol-1-yl-1,3-thiazol-4-yl)ethyl]acetamide?
The InChIKey is QAQCDFYXVULWLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O3S/c1-20(2)11-14-5-3-6-16(18(14)27-20)26-12-17(25)21-9-7-15-13-28-19(23-15)24-10-4-8-22-24/h3-6,8,10,13H,7,9,11-12H2,1-2H3,(H,21,25).
What are the key properties of 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-N-[2-(2-pyrazol-1-yl-1,3-thiazol-4-yl)ethyl]acetamide?
2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-N-[2-(2-pyrazol-1-yl-1,3-thiazol-4-yl)ethyl]acetamide has a molecular weight of 398.49 g/mol, XLogP of 2.78, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-N-[2-(2-pyrazol-1-yl-1,3-thiazol-4-yl)ethyl]acetamide is sourced from PubChem (CID 71802163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).