N-[4-[3,5-difluoro-4-(2-methylpropoxy)phenyl]-1,3-thiazol-2-yl]-2-(1,3,9-trimethyl-2,6,8-trioxopurin-7-yl)acetamide

C23H24F2N6O5S — CID 87388778

IUPACN-[4-[3,5-difluoro-4-(2-methylpropoxy)phenyl]-1,3-thiazol-2-yl]-2-(1,3,9-trimethyl-2,6,8-trioxopurin-7-yl)acetamide
SMILESCC(C)COc1c(F)cc(-c2csc(NC(=O)Cn3c(=O)n(C)c4c3c(=O)n(C)c(=O)n4C)n2)cc1F
InChIInChI=1S/C23H24F2N6O5S/c1-11(2)9-36-18-13(24)6-12(7-14(18)25)15-10-37-21(26-15)27-16(32)8-31-17-19(29(4)23(31)35)28(3)22(34)30(5)20(17)33/h6-7,10-11H,8-9H2,1-5H3,(H,26,27,32)
InChIKeyUBJZMBMMBRKEMP-UHFFFAOYSA-N
MW534.55 g/mol
LogP1.81
Rot. Bonds7

About N-[4-[3,5-difluoro-4-(2-methylpropoxy)phenyl]-1,3-thiazol-2-yl]-2-(1,3,9-trimethyl-2,6,8-trioxopurin-7-yl)acetamide

N-[4-[3,5-difluoro-4-(2-methylpropoxy)phenyl]-1,3-thiazol-2-yl]-2-(1,3,9-trimethyl-2,6,8-trioxopurin-7-yl)acetamide (PubChem CID 87388778) has the molecular formula C23H24F2N6O5S and a molecular weight of 534.55 g/mol. Its IUPAC name is N-[4-[3,5-difluoro-4-(2-methylpropoxy)phenyl]-1,3-thiazol-2-yl]-2-(1,3,9-trimethyl-2,6,8-trioxopurin-7-yl)acetamide.

Molecular Properties

Compound NameN-[4-[3,5-difluoro-4-(2-methylpropoxy)phenyl]-1,3-thiazol-2-yl]-2-(1,3,9-trimethyl-2,6,8-trioxopurin-7-yl)acetamide
PubChem CID87388778
Molecular FormulaC23H24F2N6O5S
Molecular Weight534.55 g/mol
Exact Mass534.15
IUPAC NameN-[4-[3,5-difluoro-4-(2-methylpropoxy)phenyl]-1,3-thiazol-2-yl]-2-(1,3,9-trimethyl-2,6,8-trioxopurin-7-yl)acetamide
SMILESCC(C)COc1c(F)cc(-c2csc(NC(=O)Cn3c(=O)n(C)c4c3c(=O)n(C)c(=O)n4C)n2)cc1F
InChIInChI=1S/C23H24F2N6O5S/c1-11(2)9-36-18-13(24)6-12(7-14(18)25)15-10-37-21(26-15)27-16(32)8-31-17-19(29(4)23(31)35)28(3)22(34)30(5)20(17)33/h6-7,10-11H,8-9H2,1-5H3,(H,26,27,32)
InChIKeyUBJZMBMMBRKEMP-UHFFFAOYSA-N
XLogP1.81
TPSA122.15 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.55
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze N-[4-[3,5-difluoro-4-(2-methylpropoxy)phenyl]-1,3-thiazol-2-yl]-2-(1,3,9-trimethyl-2,6,8-trioxopurin-7-yl)acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[4-[4-(cyclobutylmethoxy)-3,5-difluorophenyl]-1,3-thiazol-2-yl]-2-(1,3,6-trimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-5-yl)acetamide
CID 86762210
N-[4-[3-chloro-4-(2,2-dimethylpropoxy)phenyl]-1,3-thiazol-2-yl]-2-(1,3,9-trimethyl-2,6,8-trioxopurin-7-yl)acetamide
CID 53390570
N-[4-[4-(cyclobutylmethoxy)-3,5-difluorophenyl]-1,3-thiazol-2-yl]-2-(1,3-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-5-yl)acetamide
CID 86662206
2-bromo-N-[4-[3-chloro-5-fluoro-4-(2-methylpropoxy)phenyl]-1,3-thiazol-2-yl]acetamide
CID 87388301
N-[4-[3-chloro-5-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]-1,3-thiazol-2-yl]-2-(1,3-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-5-yl)acetamide
CID 86662202
N-[4-[3-fluoro-4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-2-(1,3,6-trimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-5-yl)acetamide
CID 86762207
2-(4,6-dimethyl-5,7-dioxopyrazolo[4,5-d]pyrimidin-1-yl)-N-[4-(4-ethoxy-3-fluorophenyl)-1,3-thiazol-2-yl]acetamide
CID 90181119
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(3,4,5-trichlorophenyl)-1,3-thiazol-2-yl]acetamide
CID 122635853
2-(1,3-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-5-yl)-N-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]acetamide
CID 46947247
bis(2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-[3-fluoro-4-[(2S)-2-methylpyrrolidin-1-yl]phenyl]-1,3-thiazol-2-yl]acetamide);hydrochloride
CID 158393057
N-[4-(3,5-dichloro-4-pentoxyphenyl)-1,3-thiazol-2-yl]-2-(4,6-dimethyl-5,7-dioxopyrazolo[4,5-d]pyrimidin-1-yl)acetamide
CID 88573480
2-(4,6-dimethyl-5,7-dioxotriazolo[4,5-d]pyrimidin-1-yl)-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]acetamide
CID 87424137

Frequently Asked Questions

What is the IUPAC name of N-[4-[3,5-difluoro-4-(2-methylpropoxy)phenyl]-1,3-thiazol-2-yl]-2-(1,3,9-trimethyl-2,6,8-trioxopurin-7-yl)acetamide?
The IUPAC name of N-[4-[3,5-difluoro-4-(2-methylpropoxy)phenyl]-1,3-thiazol-2-yl]-2-(1,3,9-trimethyl-2,6,8-trioxopurin-7-yl)acetamide (CID 87388778) is N-[4-[3,5-difluoro-4-(2-methylpropoxy)phenyl]-1,3-thiazol-2-yl]-2-(1,3,9-trimethyl-2,6,8-trioxopurin-7-yl)acetamide.
What is the SMILES notation for N-[4-[3,5-difluoro-4-(2-methylpropoxy)phenyl]-1,3-thiazol-2-yl]-2-(1,3,9-trimethyl-2,6,8-trioxopurin-7-yl)acetamide?
The canonical SMILES for N-[4-[3,5-difluoro-4-(2-methylpropoxy)phenyl]-1,3-thiazol-2-yl]-2-(1,3,9-trimethyl-2,6,8-trioxopurin-7-yl)acetamide is CC(C)COc1c(F)cc(-c2csc(NC(=O)Cn3c(=O)n(C)c4c3c(=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-(1,3,9-trimethyl-2,6,8-trioxopurin-7-yl)acetamide?
The InChIKey is UBJZMBMMBRKEMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F2N6O5S/c1-11(2)9-36-18-13(24)6-12(7-14(18)25)15-10-37-21(26-15)27-16(32)8-31-17-19(29(4)23(31)35)28(3)22(34)30(5)20(17)33/h6-7,10-11H,8-9H2,1-5H3,(H,26,27,32).
What are the key properties of N-[4-[3,5-difluoro-4-(2-methylpropoxy)phenyl]-1,3-thiazol-2-yl]-2-(1,3,9-trimethyl-2,6,8-trioxopurin-7-yl)acetamide?
N-[4-[3,5-difluoro-4-(2-methylpropoxy)phenyl]-1,3-thiazol-2-yl]-2-(1,3,9-trimethyl-2,6,8-trioxopurin-7-yl)acetamide has a molecular weight of 534.55 g/mol, XLogP of 1.81, 7 rotatable bonds, 1 hydrogen bond donors, and 11 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-(1,3,9-trimethyl-2,6,8-trioxopurin-7-yl)acetamide is sourced from PubChem (CID 87388778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).