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

C25H31FN4O3S — CID 71250812

IUPAC2-[2-[1-tert-butyl-5-(3-fluoro-4-methoxyphenyl)pyrazol-4-yl]-1,3-thiazol-4-yl]-N-(oxan-4-ylmethyl)acetamide
SMILESCOc1ccc(-c2c(-c3nc(CC(=O)NCC4CCOCC4)cs3)cnn2C(C)(C)C)cc1F
InChIInChI=1S/C25H31FN4O3S/c1-25(2,3)30-23(17-5-6-21(32-4)20(26)11-17)19(14-28-30)24-29-18(15-34-24)12-22(31)27-13-16-7-9-33-10-8-16/h5-6,11,14-16H,7-10,12-13H2,1-4H3,(H,27,31)
InChIKeyGASRSDSUUHPVBB-UHFFFAOYSA-N
MW486.61 g/mol
LogP4.66
Rot. Bonds7

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

2-[2-[1-tert-butyl-5-(3-fluoro-4-methoxyphenyl)pyrazol-4-yl]-1,3-thiazol-4-yl]-N-(oxan-4-ylmethyl)acetamide (PubChem CID 71250812) has the molecular formula C25H31FN4O3S and a molecular weight of 486.61 g/mol. Its IUPAC name is 2-[2-[1-tert-butyl-5-(3-fluoro-4-methoxyphenyl)pyrazol-4-yl]-1,3-thiazol-4-yl]-N-(oxan-4-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[2-[1-tert-butyl-5-(3-fluoro-4-methoxyphenyl)pyrazol-4-yl]-1,3-thiazol-4-yl]-N-(oxan-4-ylmethyl)acetamide
PubChem CID71250812
Molecular FormulaC25H31FN4O3S
Molecular Weight486.61 g/mol
Exact Mass486.21
IUPAC Name2-[2-[1-tert-butyl-5-(3-fluoro-4-methoxyphenyl)pyrazol-4-yl]-1,3-thiazol-4-yl]-N-(oxan-4-ylmethyl)acetamide
SMILESCOc1ccc(-c2c(-c3nc(CC(=O)NCC4CCOCC4)cs3)cnn2C(C)(C)C)cc1F
InChIInChI=1S/C25H31FN4O3S/c1-25(2,3)30-23(17-5-6-21(32-4)20(26)11-17)19(14-28-30)24-29-18(15-34-24)12-22(31)27-13-16-7-9-33-10-8-16/h5-6,11,14-16H,7-10,12-13H2,1-4H3,(H,27,31)
InChIKeyGASRSDSUUHPVBB-UHFFFAOYSA-N
XLogP4.66
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.61
LogP ≤ 54.66
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-(2,3-dihydro-1-benzofuran-5-yl)pyrazol-4-yl]-1,3-thiazol-4-yl]-N-(oxan-4-ylmethyl)acetamide
CID 71250772
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-[1-tert-butyl-5-(3-chlorophenyl)pyrazol-4-yl]-1,3-thiazol-4-yl]-N-(cyclohexylmethyl)acetamide
CID 90191755
2-[2-[5-(4-fluorophenyl)-1-(thian-4-yl)pyrazol-4-yl]-1,3-thiazol-4-yl]-N-(oxan-4-ylmethyl)acetamide
CID 71250790
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
ethyl 2-[2-[1-tert-butyl-5-(4-fluorophenyl)pyrazol-4-yl]-1,3-thiazol-4-yl]acetate
CID 86721181
2-[2-[1-tert-butyl-5-(4-fluorophenyl)pyrazol-4-yl]-1,3-thiazol-4-yl]-1-(3-hydroxyazetidin-1-yl)ethanone
CID 86721189
N-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]acetamide
CID 98226678
N-(2-amino-2-ethylbutyl)-2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]acetamide;dihydrochloride
CID 119642682

Frequently Asked Questions

What is the IUPAC name of 2-[2-[1-tert-butyl-5-(3-fluoro-4-methoxyphenyl)pyrazol-4-yl]-1,3-thiazol-4-yl]-N-(oxan-4-ylmethyl)acetamide?
The IUPAC name of 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) is 2-[2-[1-tert-butyl-5-(3-fluoro-4-methoxyphenyl)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-(3-fluoro-4-methoxyphenyl)pyrazol-4-yl]-1,3-thiazol-4-yl]-N-(oxan-4-ylmethyl)acetamide?
The canonical SMILES for 2-[2-[1-tert-butyl-5-(3-fluoro-4-methoxyphenyl)pyrazol-4-yl]-1,3-thiazol-4-yl]-N-(oxan-4-ylmethyl)acetamide is COc1ccc(-c2c(-c3nc(CC(=O)NCC4CCOCC4)cs3)cnn2C(C)(C)C)cc1F.
What is the InChIKey of 2-[2-[1-tert-butyl-5-(3-fluoro-4-methoxyphenyl)pyrazol-4-yl]-1,3-thiazol-4-yl]-N-(oxan-4-ylmethyl)acetamide?
The InChIKey is GASRSDSUUHPVBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31FN4O3S/c1-25(2,3)30-23(17-5-6-21(32-4)20(26)11-17)19(14-28-30)24-29-18(15-34-24)12-22(31)27-13-16-7-9-33-10-8-16/h5-6,11,14-16H,7-10,12-13H2,1-4H3,(H,27,31).
What are the key properties of 2-[2-[1-tert-butyl-5-(3-fluoro-4-methoxyphenyl)pyrazol-4-yl]-1,3-thiazol-4-yl]-N-(oxan-4-ylmethyl)acetamide?
2-[2-[1-tert-butyl-5-(3-fluoro-4-methoxyphenyl)pyrazol-4-yl]-1,3-thiazol-4-yl]-N-(oxan-4-ylmethyl)acetamide has a molecular weight of 486.61 g/mol, XLogP of 4.66, 7 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-(3-fluoro-4-methoxyphenyl)pyrazol-4-yl]-1,3-thiazol-4-yl]-N-(oxan-4-ylmethyl)acetamide is sourced from PubChem (CID 71250812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).