N-[4-[3-bromo-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

C21H17BrF3N5O4S — CID 46944850

IUPACN-[4-[3-bromo-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
SMILESCn1c(=O)c2c(ccn2CC(=O)Nc2nc(-c3ccc(OCC(F)(F)F)c(Br)c3)cs2)n(C)c1=O
InChIInChI=1S/C21H17BrF3N5O4S/c1-28-14-5-6-30(17(14)18(32)29(2)20(28)33)8-16(31)27-19-26-13(9-35-19)11-3-4-15(12(22)7-11)34-10-21(23,24)25/h3-7,9H,8,10H2,1-2H3,(H,26,27,31)
InChIKeyFAGOKVRNGXRBLZ-UHFFFAOYSA-N
MW572.36 g/mol
LogP3.50
Rot. Bonds6

About N-[4-[3-bromo-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

N-[4-[3-bromo-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 (PubChem CID 46944850) has the molecular formula C21H17BrF3N5O4S and a molecular weight of 572.36 g/mol. Its IUPAC name is N-[4-[3-bromo-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.

Molecular Properties

Compound NameN-[4-[3-bromo-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
PubChem CID46944850
Molecular FormulaC21H17BrF3N5O4S
Molecular Weight572.36 g/mol
Exact Mass571.01
IUPAC NameN-[4-[3-bromo-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
SMILESCn1c(=O)c2c(ccn2CC(=O)Nc2nc(-c3ccc(OCC(F)(F)F)c(Br)c3)cs2)n(C)c1=O
InChIInChI=1S/C21H17BrF3N5O4S/c1-28-14-5-6-30(17(14)18(32)29(2)20(28)33)8-16(31)27-19-26-13(9-35-19)11-3-4-15(12(22)7-11)34-10-21(23,24)25/h3-7,9H,8,10H2,1-2H3,(H,26,27,31)
InChIKeyFAGOKVRNGXRBLZ-UHFFFAOYSA-N
XLogP3.50
TPSA100.15 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.36
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze N-[4-[3-bromo-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 with MolForge

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Related Compounds

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
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
5-bromo-N-[(2E)-4-(4-ethoxyphenyl)-1,3-thiazol-2(3H)-ylidene]pyridine-3-carboxamide
CID 1186587
N-[4-[3-bromo-4-(2,2,2-trifluoroethoxy)phenyl]-1,3-thiazol-2-yl]-2-(1,3-dimethyl-2,4-dioxofuro[2,3-d]pyrimidin-5-yl)acetamide
CID 46917682
N-{-4-[3,5-Difluoro-4-(2,2,2-trifluoroethoxy)phenyl]-1,3-thiazol-2-yl}-2-(1,3-dimethyl-2,4-dioxo-1,2,3,4-tetrahydro-5H-pyrrolo[3,2-d]pyrimidin-5-yl)acetamide
CID 46944852
N-{4-[4-(2,2-Dimethylpropoxy)-3-fluorophenyl]-1,3-thiazol-2-yl}-2-(1,3,6-trimethyl-2,4-dioxo-1,2,3,4-tetrahydro-5H-pyrrolo[3,2-d]pyrimidin-5-yl)acetamide
CID 46945046
2-(7-bromo-1,3-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-5-yl)-N-[4-[4-(2,2-dimethylpropoxy)-3,5-difluorophenyl]-1,3-thiazol-2-yl]acetamide
CID 46945246
2-[7-[(dimethylamino)methyl]-1,3-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-5-yl]-N-[4-[4-(2,2-dimethylpropoxy)-3,5-difluorophenyl]-1,3-thiazol-2-yl]acetamide
CID 46945248
N-[4-(3,5-Difluoro-4-(2,2-dimethylpropoxy)phenyl)-1,3-thiazol-2-yl]-2-(1,3,7-trimethyl-2,4-dioxo-2,3,4,7-tetrahydro-1H-pyrrolo[2,3-d]pyrimidin-5-yl)acetamide
CID 46945433
N-{4-[3,5-Difluoro-4-(2,2,2-trifluoroethoxy)phenyl]-1,3-thiazol-2-yl}-2-(1,3,7-trimethyl-2,4-dioxo-2,3,4,7-tetrahydro-1H-pyrrolo[2,3-d]pyrimidin-5-yl)acetamide
CID 46945435
N-[4-[4-(2,2-dimethylpropoxy)-3,5-difluorophenyl]-1,3-thiazol-2-yl]-2-(3,4,6-trimethyl-5,7-dioxopyrazolo[4,5-d]pyrimidin-1-yl)acetamide
CID 46946255

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-bromo-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?
The IUPAC name of N-[4-[3-bromo-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 46944850) is N-[4-[3-bromo-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.
What is the SMILES notation for N-[4-[3-bromo-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?
The canonical SMILES for N-[4-[3-bromo-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 is Cn1c(=O)c2c(ccn2CC(=O)Nc2nc(-c3ccc(OCC(F)(F)F)c(Br)c3)cs2)n(C)c1=O.
What is the InChIKey of N-[4-[3-bromo-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?
The InChIKey is FAGOKVRNGXRBLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17BrF3N5O4S/c1-28-14-5-6-30(17(14)18(32)29(2)20(28)33)8-16(31)27-19-26-13(9-35-19)11-3-4-15(12(22)7-11)34-10-21(23,24)25/h3-7,9H,8,10H2,1-2H3,(H,26,27,31).
What are the key properties of N-[4-[3-bromo-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?
N-[4-[3-bromo-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 has a molecular weight of 572.36 g/mol, XLogP of 3.50, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-bromo-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 is sourced from PubChem (CID 46944850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).