N-[4-[3,5-difluoro-4-(2-methylpropoxy)phenyl]-1,3-thiazol-2-yl]-2-(4,6-dimethyl-5,7-dioxopyrazolo[4,5-d]pyrimidin-1-yl)acetamide

C22H22F2N6O4S — CID 46946447

IUPACN-[4-[3,5-difluoro-4-(2-methylpropoxy)phenyl]-1,3-thiazol-2-yl]-2-(4,6-dimethyl-5,7-dioxopyrazolo[4,5-d]pyrimidin-1-yl)acetamide
SMILESCC(C)COc1c(F)cc(-c2csc(NC(=O)Cn3ncc4c3c(=O)n(C)c(=O)n4C)n2)cc1F
InChIInChI=1S/C22H22F2N6O4S/c1-11(2)9-34-19-13(23)5-12(6-14(19)24)15-10-35-21(26-15)27-17(31)8-30-18-16(7-25-30)28(3)22(33)29(4)20(18)32/h5-7,10-11H,8-9H2,1-4H3,(H,26,27,31)
InChIKeyHENXQZFRSPYWGW-UHFFFAOYSA-N
MW504.52 g/mol
LogP2.51
Rot. Bonds7

About N-[4-[3,5-difluoro-4-(2-methylpropoxy)phenyl]-1,3-thiazol-2-yl]-2-(4,6-dimethyl-5,7-dioxopyrazolo[4,5-d]pyrimidin-1-yl)acetamide

N-[4-[3,5-difluoro-4-(2-methylpropoxy)phenyl]-1,3-thiazol-2-yl]-2-(4,6-dimethyl-5,7-dioxopyrazolo[4,5-d]pyrimidin-1-yl)acetamide (PubChem CID 46946447) has the molecular formula C22H22F2N6O4S and a molecular weight of 504.52 g/mol. Its IUPAC name is N-[4-[3,5-difluoro-4-(2-methylpropoxy)phenyl]-1,3-thiazol-2-yl]-2-(4,6-dimethyl-5,7-dioxopyrazolo[4,5-d]pyrimidin-1-yl)acetamide.

Molecular Properties

Compound NameN-[4-[3,5-difluoro-4-(2-methylpropoxy)phenyl]-1,3-thiazol-2-yl]-2-(4,6-dimethyl-5,7-dioxopyrazolo[4,5-d]pyrimidin-1-yl)acetamide
PubChem CID46946447
Molecular FormulaC22H22F2N6O4S
Molecular Weight504.52 g/mol
Exact Mass504.14
IUPAC NameN-[4-[3,5-difluoro-4-(2-methylpropoxy)phenyl]-1,3-thiazol-2-yl]-2-(4,6-dimethyl-5,7-dioxopyrazolo[4,5-d]pyrimidin-1-yl)acetamide
SMILESCC(C)COc1c(F)cc(-c2csc(NC(=O)Cn3ncc4c3c(=O)n(C)c(=O)n4C)n2)cc1F
InChIInChI=1S/C22H22F2N6O4S/c1-11(2)9-34-19-13(23)5-12(6-14(19)24)15-10-35-21(26-15)27-17(31)8-30-18-16(7-25-30)28(3)22(33)29(4)20(18)32/h5-7,10-11H,8-9H2,1-4H3,(H,26,27,31)
InChIKeyHENXQZFRSPYWGW-UHFFFAOYSA-N
XLogP2.51
TPSA113.04 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.52
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze N-[4-[3,5-difluoro-4-(2-methylpropoxy)phenyl]-1,3-thiazol-2-yl]-2-(4,6-dimethyl-5,7-dioxopyrazolo[4,5-d]pyrimidin-1-yl)acetamide with MolForge

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Related Compounds

2-(5-methoxy-3-oxo-1H-isoindol-2-yl)-N-(3-piperazin-1-ylpyridazin-4-yl)-1,3-thiazole-4-carboxamide
CID 59332136
N-[3-(diethylamino)propyl]-1-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 10005423
N-[4-[4-(cyclobutylmethoxy)-3,5-difluorophenyl]-1,3-thiazol-2-yl]-2-(4,6-dimethyl-5,7-dioxopyrazolo[4,5-d]pyrimidin-1-yl)acetamide
CID 46946257
N-[4-[3-chloro-4-(2,2-dimethylpropoxy)-5-fluorophenyl]-1,3-thiazol-2-yl]-2-(4,6-dimethyl-5,7-dioxopyrazolo[4,5-d]pyrimidin-1-yl)acetamide
CID 46946443
2-(4,6-dimethyl-5,7-dioxopyrazolo[4,5-d]pyrimidin-1-yl)-N-[4-[4-(2,2-dimethylpropoxy)-3,5-difluorophenyl]-1,3-thiazol-2-yl]acetamide
CID 46946444
2-(4,6-dimethyl-5,7-dioxopyrazolo[4,5-d]pyrimidin-1-yl)-N-[4-[4-(2,2-dimethylpropoxy)-3-fluorophenyl]-1,3-thiazol-2-yl]acetamide
CID 46946649
N-[4-(4-methoxy-3-methylphenyl)-1,3-thiazol-2-yl]-1-methyl-1H-pyrazole-5-carboxamide
CID 25284522
1-methyl-N-[4-(4-propoxyphenyl)-1,3-thiazol-2-yl]-1H-pyrazole-3-carboxamide
CID 25284660
N-(4-(4-methoxyphenyl)-5-methylthiazol-2-yl)-1-methyl-1H-pyrazole-5-carboxamide
CID 42110488
1-methyl-N-(4-(4-phenoxyphenyl)thiazol-2-yl)-1H-pyrazole-3-carboxamide
CID 42110939
N-(4-(4-ethoxyphenyl)-5-methylthiazol-2-yl)-1-methyl-1H-pyrazole-3-carboxamide
CID 42110946
1-ethyl-3-methyl-N-(4-(4-propoxyphenyl)thiazol-2-yl)-1H-pyrazole-5-carboxamide
CID 42111320

Frequently Asked Questions

What is the IUPAC name of N-[4-[3,5-difluoro-4-(2-methylpropoxy)phenyl]-1,3-thiazol-2-yl]-2-(4,6-dimethyl-5,7-dioxopyrazolo[4,5-d]pyrimidin-1-yl)acetamide?
The IUPAC name of N-[4-[3,5-difluoro-4-(2-methylpropoxy)phenyl]-1,3-thiazol-2-yl]-2-(4,6-dimethyl-5,7-dioxopyrazolo[4,5-d]pyrimidin-1-yl)acetamide (CID 46946447) is N-[4-[3,5-difluoro-4-(2-methylpropoxy)phenyl]-1,3-thiazol-2-yl]-2-(4,6-dimethyl-5,7-dioxopyrazolo[4,5-d]pyrimidin-1-yl)acetamide.
What is the SMILES notation for N-[4-[3,5-difluoro-4-(2-methylpropoxy)phenyl]-1,3-thiazol-2-yl]-2-(4,6-dimethyl-5,7-dioxopyrazolo[4,5-d]pyrimidin-1-yl)acetamide?
The canonical SMILES for N-[4-[3,5-difluoro-4-(2-methylpropoxy)phenyl]-1,3-thiazol-2-yl]-2-(4,6-dimethyl-5,7-dioxopyrazolo[4,5-d]pyrimidin-1-yl)acetamide is CC(C)COc1c(F)cc(-c2csc(NC(=O)Cn3ncc4c3c(=O)n(C)c(=O)n4C)n2)cc1F.
What is the InChIKey of N-[4-[3,5-difluoro-4-(2-methylpropoxy)phenyl]-1,3-thiazol-2-yl]-2-(4,6-dimethyl-5,7-dioxopyrazolo[4,5-d]pyrimidin-1-yl)acetamide?
The InChIKey is HENXQZFRSPYWGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F2N6O4S/c1-11(2)9-34-19-13(23)5-12(6-14(19)24)15-10-35-21(26-15)27-17(31)8-30-18-16(7-25-30)28(3)22(33)29(4)20(18)32/h5-7,10-11H,8-9H2,1-4H3,(H,26,27,31).
What are the key properties of N-[4-[3,5-difluoro-4-(2-methylpropoxy)phenyl]-1,3-thiazol-2-yl]-2-(4,6-dimethyl-5,7-dioxopyrazolo[4,5-d]pyrimidin-1-yl)acetamide?
N-[4-[3,5-difluoro-4-(2-methylpropoxy)phenyl]-1,3-thiazol-2-yl]-2-(4,6-dimethyl-5,7-dioxopyrazolo[4,5-d]pyrimidin-1-yl)acetamide has a molecular weight of 504.52 g/mol, XLogP of 2.51, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3,5-difluoro-4-(2-methylpropoxy)phenyl]-1,3-thiazol-2-yl]-2-(4,6-dimethyl-5,7-dioxopyrazolo[4,5-d]pyrimidin-1-yl)acetamide is sourced from PubChem (CID 46946447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).