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

C23H26N6O3S — CID 46945436

IUPACN-[4-[4-(2-methylpropyl)phenyl]-1,3-thiazol-2-yl]-2-(2,5,7-trimethyl-4,6-dioxopyrazolo[3,4-d]pyrimidin-3-yl)acetamide
SMILESCC(C)Cc1ccc(-c2csc(NC(=O)Cc3c4c(=O)n(C)c(=O)n(C)c4nn3C)n2)cc1
InChIInChI=1S/C23H26N6O3S/c1-13(2)10-14-6-8-15(9-7-14)16-12-33-22(24-16)25-18(30)11-17-19-20(26-29(17)5)27(3)23(32)28(4)21(19)31/h6-9,12-13H,10-11H2,1-5H3,(H,24,25,30)
InChIKeyZMKMMNCPPOMFMR-UHFFFAOYSA-N
MW466.57 g/mol
LogP2.47
Rot. Bonds6

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

N-[4-[4-(2-methylpropyl)phenyl]-1,3-thiazol-2-yl]-2-(2,5,7-trimethyl-4,6-dioxopyrazolo[3,4-d]pyrimidin-3-yl)acetamide (PubChem CID 46945436) has the molecular formula C23H26N6O3S and a molecular weight of 466.57 g/mol. Its IUPAC name is N-[4-[4-(2-methylpropyl)phenyl]-1,3-thiazol-2-yl]-2-(2,5,7-trimethyl-4,6-dioxopyrazolo[3,4-d]pyrimidin-3-yl)acetamide.

Molecular Properties

Compound NameN-[4-[4-(2-methylpropyl)phenyl]-1,3-thiazol-2-yl]-2-(2,5,7-trimethyl-4,6-dioxopyrazolo[3,4-d]pyrimidin-3-yl)acetamide
PubChem CID46945436
Molecular FormulaC23H26N6O3S
Molecular Weight466.57 g/mol
Exact Mass466.18
IUPAC NameN-[4-[4-(2-methylpropyl)phenyl]-1,3-thiazol-2-yl]-2-(2,5,7-trimethyl-4,6-dioxopyrazolo[3,4-d]pyrimidin-3-yl)acetamide
SMILESCC(C)Cc1ccc(-c2csc(NC(=O)Cc3c4c(=O)n(C)c(=O)n(C)c4nn3C)n2)cc1
InChIInChI=1S/C23H26N6O3S/c1-13(2)10-14-6-8-15(9-7-14)16-12-33-22(24-16)25-18(30)11-17-19-20(26-29(17)5)27(3)23(32)28(4)21(19)31/h6-9,12-13H,10-11H2,1-5H3,(H,24,25,30)
InChIKeyZMKMMNCPPOMFMR-UHFFFAOYSA-N
XLogP2.47
TPSA103.81 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.57
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]acetamide
CID 5029397
4-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]butanamide
CID 24657645
4-methyl-N-[4-[4-(2-methylpropyl)phenyl]-1,3-thiazol-2-yl]benzamide
CID 5019698
1-N,2-N-bis[4-[4-(2-methylpropyl)phenyl]-1,3-thiazol-2-yl]benzene-1,2-dicarboxamide
CID 5237170
2-(5,7-dimethyl-4,6-dioxo-[1,2]thiazolo[5,4-d]pyrimidin-3-yl)-N-(4-phenyl-1,3-thiazol-2-yl)acetamide
CID 88544122
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
2-(5,7-dimethyl-4,6-dioxo-[1,2]thiazolo[5,4-d]pyrimidin-3-yl)-N-[4-(4-hexylphenyl)-1,3-thiazol-2-yl]acetamide
CID 87277374
2-(5,7-dimethyl-4,6-dioxo-[1,2]oxazolo[3,4-d]pyrimidin-3-yl)-N-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]acetamide
CID 53390111
N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-2-(4-propan-2-ylphenyl)acetamide
CID 43951183
2-(5,7-dimethyl-4,6-dioxo-[1,2]oxazolo[3,4-d]pyrimidin-3-yl)-N-[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]acetamide
CID 88904480
N-[4-[4-(2-methylpropyl)phenyl]-1,3-thiazol-2-yl]furan-2-carboxamide
CID 3602054
N-[4-[3,5-dichloro-4-(3,3,3-trifluoropropoxy)phenyl]-1,3-thiazol-2-yl]-2-(1,3-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-5-yl)acetamide;N-[4-[3,5-difluoro-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;2-(1,3-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-5-yl)-N-[4-[3-fluoro-4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]acetamide;2-(1,3-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-5-yl)-N-[4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]acetamide;N-[4-[3-fluoro-4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-2-(2,5,7-trimethyl-4,6-dioxopyrazolo[3,4-d]pyrimidin-3-yl)acetamide
CID 162129257

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(2-methylpropyl)phenyl]-1,3-thiazol-2-yl]-2-(2,5,7-trimethyl-4,6-dioxopyrazolo[3,4-d]pyrimidin-3-yl)acetamide?
The IUPAC name of N-[4-[4-(2-methylpropyl)phenyl]-1,3-thiazol-2-yl]-2-(2,5,7-trimethyl-4,6-dioxopyrazolo[3,4-d]pyrimidin-3-yl)acetamide (CID 46945436) is N-[4-[4-(2-methylpropyl)phenyl]-1,3-thiazol-2-yl]-2-(2,5,7-trimethyl-4,6-dioxopyrazolo[3,4-d]pyrimidin-3-yl)acetamide.
What is the SMILES notation for N-[4-[4-(2-methylpropyl)phenyl]-1,3-thiazol-2-yl]-2-(2,5,7-trimethyl-4,6-dioxopyrazolo[3,4-d]pyrimidin-3-yl)acetamide?
The canonical SMILES for N-[4-[4-(2-methylpropyl)phenyl]-1,3-thiazol-2-yl]-2-(2,5,7-trimethyl-4,6-dioxopyrazolo[3,4-d]pyrimidin-3-yl)acetamide is CC(C)Cc1ccc(-c2csc(NC(=O)Cc3c4c(=O)n(C)c(=O)n(C)c4nn3C)n2)cc1.
What is the InChIKey of N-[4-[4-(2-methylpropyl)phenyl]-1,3-thiazol-2-yl]-2-(2,5,7-trimethyl-4,6-dioxopyrazolo[3,4-d]pyrimidin-3-yl)acetamide?
The InChIKey is ZMKMMNCPPOMFMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N6O3S/c1-13(2)10-14-6-8-15(9-7-14)16-12-33-22(24-16)25-18(30)11-17-19-20(26-29(17)5)27(3)23(32)28(4)21(19)31/h6-9,12-13H,10-11H2,1-5H3,(H,24,25,30).
What are the key properties of N-[4-[4-(2-methylpropyl)phenyl]-1,3-thiazol-2-yl]-2-(2,5,7-trimethyl-4,6-dioxopyrazolo[3,4-d]pyrimidin-3-yl)acetamide?
N-[4-[4-(2-methylpropyl)phenyl]-1,3-thiazol-2-yl]-2-(2,5,7-trimethyl-4,6-dioxopyrazolo[3,4-d]pyrimidin-3-yl)acetamide has a molecular weight of 466.57 g/mol, XLogP of 2.47, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(2-methylpropyl)phenyl]-1,3-thiazol-2-yl]-2-(2,5,7-trimethyl-4,6-dioxopyrazolo[3,4-d]pyrimidin-3-yl)acetamide is sourced from PubChem (CID 46945436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).