2-[2-[1-tert-butyl-5-(2,3-dihydro-1-benzofuran-5-yl)pyrazol-4-yl]-1,3-thiazol-4-yl]-N-(oxan-4-ylmethyl)acetamide

C26H32N4O3S — CID 71250772

IUPAC2-[2-[1-tert-butyl-5-(2,3-dihydro-1-benzofuran-5-yl)pyrazol-4-yl]-1,3-thiazol-4-yl]-N-(oxan-4-ylmethyl)acetamide
SMILESCC(C)(C)n1ncc(-c2nc(CC(=O)NCC3CCOCC3)cs2)c1-c1ccc2c(c1)CCO2
InChIInChI=1S/C26H32N4O3S/c1-26(2,3)30-24(19-4-5-22-18(12-19)8-11-33-22)21(15-28-30)25-29-20(16-34-25)13-23(31)27-14-17-6-9-32-10-7-17/h4-5,12,15-17H,6-11,13-14H2,1-3H3,(H,27,31)
InChIKeyBHYYXVOXGOJBBC-UHFFFAOYSA-N
MW480.63 g/mol
LogP4.45
Rot. Bonds6

About 2-[2-[1-tert-butyl-5-(2,3-dihydro-1-benzofuran-5-yl)pyrazol-4-yl]-1,3-thiazol-4-yl]-N-(oxan-4-ylmethyl)acetamide

2-[2-[1-tert-butyl-5-(2,3-dihydro-1-benzofuran-5-yl)pyrazol-4-yl]-1,3-thiazol-4-yl]-N-(oxan-4-ylmethyl)acetamide (PubChem CID 71250772) has the molecular formula C26H32N4O3S and a molecular weight of 480.63 g/mol. Its IUPAC name is 2-[2-[1-tert-butyl-5-(2,3-dihydro-1-benzofuran-5-yl)pyrazol-4-yl]-1,3-thiazol-4-yl]-N-(oxan-4-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[2-[1-tert-butyl-5-(2,3-dihydro-1-benzofuran-5-yl)pyrazol-4-yl]-1,3-thiazol-4-yl]-N-(oxan-4-ylmethyl)acetamide
PubChem CID71250772
Molecular FormulaC26H32N4O3S
Molecular Weight480.63 g/mol
Exact Mass480.22
IUPAC Name2-[2-[1-tert-butyl-5-(2,3-dihydro-1-benzofuran-5-yl)pyrazol-4-yl]-1,3-thiazol-4-yl]-N-(oxan-4-ylmethyl)acetamide
SMILESCC(C)(C)n1ncc(-c2nc(CC(=O)NCC3CCOCC3)cs2)c1-c1ccc2c(c1)CCO2
InChIInChI=1S/C26H32N4O3S/c1-26(2,3)30-24(19-4-5-22-18(12-19)8-11-33-22)21(15-28-30)25-29-20(16-34-25)13-23(31)27-14-17-6-9-32-10-7-17/h4-5,12,15-17H,6-11,13-14H2,1-3H3,(H,27,31)
InChIKeyBHYYXVOXGOJBBC-UHFFFAOYSA-N
XLogP4.45
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.63
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[2-(1-tert-butyl-5-naphthalen-2-ylpyrazol-4-yl)-1,3-thiazol-4-yl]-N-(oxan-4-ylmethyl)acetamide
CID 71250765
2-[2-(1-tert-butyl-5-phenylpyrazol-4-yl)-1,3-thiazol-4-yl]-N-(oxan-4-ylmethyl)acetamide
CID 86721250
2-[2-[1-tert-butyl-5-(3-fluoro-4-methoxyphenyl)pyrazol-4-yl]-1,3-thiazol-4-yl]-N-(oxan-4-ylmethyl)acetamide
CID 71250812
2-[2-[1-tert-butyl-5-(3-chlorophenyl)pyrazol-4-yl]-1,3-thiazol-4-yl]-N-(cyclohexylmethyl)acetamide
CID 90191755
N-(oxan-4-ylmethyl)-2-[2-(5-phenyl-1-propan-2-ylpyrazol-4-yl)-1,3-thiazol-4-yl]acetamide
CID 144521199
2-[2-[1-tert-butyl-5-[(2Z,4E)-4-(hydroxymethyl)hepta-2,4,6-trienyl]pyrazol-4-yl]-1,3-thiazol-4-yl]-N-(oxan-4-ylmethyl)acetamide
CID 130370769
2-[2-[1-tert-butyl-5-(4-fluorophenyl)pyrazol-4-yl]-1,3-thiazol-5-yl]-N-(oxan-4-ylmethyl)acetamide
CID 90184521
2-[2-[5-(4-fluorophenyl)-1-(thian-4-yl)pyrazol-4-yl]-1,3-thiazol-4-yl]-N-(oxan-4-ylmethyl)acetamide
CID 71250790
2-[2-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazol-4-yl]-N-(5-methyl-4,5-dihydro-1,3-thiazol-2-yl)acetamide
CID 144760922
methyl 3-[2-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazol-4-yl]propanoate
CID 100677303
2-[2-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazol-4-yl]propan-2-ol
CID 116890568
ethyl 2-[2-[1-tert-butyl-5-(4-fluorophenyl)pyrazol-4-yl]-1,3-thiazol-4-yl]acetate
CID 86721181

Frequently Asked Questions

What is the IUPAC name of 2-[2-[1-tert-butyl-5-(2,3-dihydro-1-benzofuran-5-yl)pyrazol-4-yl]-1,3-thiazol-4-yl]-N-(oxan-4-ylmethyl)acetamide?
The IUPAC name of 2-[2-[1-tert-butyl-5-(2,3-dihydro-1-benzofuran-5-yl)pyrazol-4-yl]-1,3-thiazol-4-yl]-N-(oxan-4-ylmethyl)acetamide (CID 71250772) is 2-[2-[1-tert-butyl-5-(2,3-dihydro-1-benzofuran-5-yl)pyrazol-4-yl]-1,3-thiazol-4-yl]-N-(oxan-4-ylmethyl)acetamide.
What is the SMILES notation for 2-[2-[1-tert-butyl-5-(2,3-dihydro-1-benzofuran-5-yl)pyrazol-4-yl]-1,3-thiazol-4-yl]-N-(oxan-4-ylmethyl)acetamide?
The canonical SMILES for 2-[2-[1-tert-butyl-5-(2,3-dihydro-1-benzofuran-5-yl)pyrazol-4-yl]-1,3-thiazol-4-yl]-N-(oxan-4-ylmethyl)acetamide is CC(C)(C)n1ncc(-c2nc(CC(=O)NCC3CCOCC3)cs2)c1-c1ccc2c(c1)CCO2.
What is the InChIKey of 2-[2-[1-tert-butyl-5-(2,3-dihydro-1-benzofuran-5-yl)pyrazol-4-yl]-1,3-thiazol-4-yl]-N-(oxan-4-ylmethyl)acetamide?
The InChIKey is BHYYXVOXGOJBBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4O3S/c1-26(2,3)30-24(19-4-5-22-18(12-19)8-11-33-22)21(15-28-30)25-29-20(16-34-25)13-23(31)27-14-17-6-9-32-10-7-17/h4-5,12,15-17H,6-11,13-14H2,1-3H3,(H,27,31).
What are the key properties of 2-[2-[1-tert-butyl-5-(2,3-dihydro-1-benzofuran-5-yl)pyrazol-4-yl]-1,3-thiazol-4-yl]-N-(oxan-4-ylmethyl)acetamide?
2-[2-[1-tert-butyl-5-(2,3-dihydro-1-benzofuran-5-yl)pyrazol-4-yl]-1,3-thiazol-4-yl]-N-(oxan-4-ylmethyl)acetamide has a molecular weight of 480.63 g/mol, XLogP of 4.45, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[1-tert-butyl-5-(2,3-dihydro-1-benzofuran-5-yl)pyrazol-4-yl]-1,3-thiazol-4-yl]-N-(oxan-4-ylmethyl)acetamide is sourced from PubChem (CID 71250772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).