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

C23H24F2N6O4S — CID 46946445

IUPACN-[4-[3,5-difluoro-4-(3-methylbutoxy)phenyl]-1,3-thiazol-2-yl]-2-(4,6-dimethyl-5,7-dioxopyrazolo[4,5-d]pyrimidin-1-yl)acetamide
SMILESCC(C)CCOc1c(F)cc(-c2csc(NC(=O)Cn3ncc4c3c(=O)n(C)c(=O)n4C)n2)cc1F
InChIInChI=1S/C23H24F2N6O4S/c1-12(2)5-6-35-20-14(24)7-13(8-15(20)25)16-11-36-22(27-16)28-18(32)10-31-19-17(9-26-31)29(3)23(34)30(4)21(19)33/h7-9,11-12H,5-6,10H2,1-4H3,(H,27,28,32)
InChIKeyOUZJUPPQKHXCNA-UHFFFAOYSA-N
MW518.55 g/mol
LogP2.90
Rot. Bonds8

About N-[4-[3,5-difluoro-4-(3-methylbutoxy)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-(3-methylbutoxy)phenyl]-1,3-thiazol-2-yl]-2-(4,6-dimethyl-5,7-dioxopyrazolo[4,5-d]pyrimidin-1-yl)acetamide (PubChem CID 46946445) has the molecular formula C23H24F2N6O4S and a molecular weight of 518.55 g/mol. Its IUPAC name is N-[4-[3,5-difluoro-4-(3-methylbutoxy)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-(3-methylbutoxy)phenyl]-1,3-thiazol-2-yl]-2-(4,6-dimethyl-5,7-dioxopyrazolo[4,5-d]pyrimidin-1-yl)acetamide
PubChem CID46946445
Molecular FormulaC23H24F2N6O4S
Molecular Weight518.55 g/mol
Exact Mass518.15
IUPAC NameN-[4-[3,5-difluoro-4-(3-methylbutoxy)phenyl]-1,3-thiazol-2-yl]-2-(4,6-dimethyl-5,7-dioxopyrazolo[4,5-d]pyrimidin-1-yl)acetamide
SMILESCC(C)CCOc1c(F)cc(-c2csc(NC(=O)Cn3ncc4c3c(=O)n(C)c(=O)n4C)n2)cc1F
InChIInChI=1S/C23H24F2N6O4S/c1-12(2)5-6-35-20-14(24)7-13(8-15(20)25)16-11-36-22(27-16)28-18(32)10-31-19-17(9-26-31)29(3)23(34)30(4)21(19)33/h7-9,11-12H,5-6,10H2,1-4H3,(H,27,28,32)
InChIKeyOUZJUPPQKHXCNA-UHFFFAOYSA-N
XLogP2.90
TPSA113.04 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.55
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze N-[4-[3,5-difluoro-4-(3-methylbutoxy)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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Frequently Asked Questions

What is the IUPAC name of N-[4-[3,5-difluoro-4-(3-methylbutoxy)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-(3-methylbutoxy)phenyl]-1,3-thiazol-2-yl]-2-(4,6-dimethyl-5,7-dioxopyrazolo[4,5-d]pyrimidin-1-yl)acetamide (CID 46946445) is N-[4-[3,5-difluoro-4-(3-methylbutoxy)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-(3-methylbutoxy)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-(3-methylbutoxy)phenyl]-1,3-thiazol-2-yl]-2-(4,6-dimethyl-5,7-dioxopyrazolo[4,5-d]pyrimidin-1-yl)acetamide is CC(C)CCOc1c(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-(3-methylbutoxy)phenyl]-1,3-thiazol-2-yl]-2-(4,6-dimethyl-5,7-dioxopyrazolo[4,5-d]pyrimidin-1-yl)acetamide?
The InChIKey is OUZJUPPQKHXCNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F2N6O4S/c1-12(2)5-6-35-20-14(24)7-13(8-15(20)25)16-11-36-22(27-16)28-18(32)10-31-19-17(9-26-31)29(3)23(34)30(4)21(19)33/h7-9,11-12H,5-6,10H2,1-4H3,(H,27,28,32).
What are the key properties of N-[4-[3,5-difluoro-4-(3-methylbutoxy)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-(3-methylbutoxy)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 518.55 g/mol, XLogP of 2.90, 8 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-(3-methylbutoxy)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 46946445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).