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

C23H22F2N6O4S — CID 46946257

IUPACN-[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
SMILESCn1c(=O)c2c(cnn2CC(=O)Nc2nc(-c3cc(F)c(OCC4CCC4)c(F)c3)cs2)n(C)c1=O
InChIInChI=1S/C23H22F2N6O4S/c1-29-17-8-26-31(19(17)21(33)30(2)23(29)34)9-18(32)28-22-27-16(11-36-22)13-6-14(24)20(15(25)7-13)35-10-12-4-3-5-12/h6-8,11-12H,3-5,9-10H2,1-2H3,(H,27,28,32)
InChIKeyOMPIXGOSBCVTGS-UHFFFAOYSA-N
MW516.53 g/mol
LogP2.65
Rot. Bonds7

About 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

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 (PubChem CID 46946257) has the molecular formula C23H22F2N6O4S and a molecular weight of 516.53 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID46946257
Molecular FormulaC23H22F2N6O4S
Molecular Weight516.53 g/mol
Exact Mass516.14
IUPAC NameN-[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
SMILESCn1c(=O)c2c(cnn2CC(=O)Nc2nc(-c3cc(F)c(OCC4CCC4)c(F)c3)cs2)n(C)c1=O
InChIInChI=1S/C23H22F2N6O4S/c1-29-17-8-26-31(19(17)21(33)30(2)23(29)34)9-18(32)28-22-27-16(11-36-22)13-6-14(24)20(15(25)7-13)35-10-12-4-3-5-12/h6-8,11-12H,3-5,9-10H2,1-2H3,(H,27,28,32)
InChIKeyOMPIXGOSBCVTGS-UHFFFAOYSA-N
XLogP2.65
TPSA113.04 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.53
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 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 with MolForge

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Related Compounds

N-[3-(diethylamino)propyl]-1-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 10005423
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
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
N-{4-[4-(difluoromethoxy)phenyl]-1,3-thiazol-2-yl}-1-(phenoxymethyl)-1H-pyrazole-3-carboxamide
CID 19584988
N-[4-[3,5-dichloro-4-(2,2-dimethylpropoxy)phenyl]-1,3-thiazol-2-yl]-2-(4,6-dimethyl-5,7-dioxopyrazolo[4,5-d]pyrimidin-1-yl)acetamide
CID 46909543
N-{4-[3-Bromo-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 46944850

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cn1c(=O)c2c(cnn2CC(=O)Nc2nc(-c3cc(F)c(OCC4CCC4)c(F)c3)cs2)n(C)c1=O.
What is the InChIKey of 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?
The InChIKey is OMPIXGOSBCVTGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F2N6O4S/c1-29-17-8-26-31(19(17)21(33)30(2)23(29)34)9-18(32)28-22-27-16(11-36-22)13-6-14(24)20(15(25)7-13)35-10-12-4-3-5-12/h6-8,11-12H,3-5,9-10H2,1-2H3,(H,27,28,32).
What are the key properties of 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?
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 has a molecular weight of 516.53 g/mol, XLogP of 2.65, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 46946257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).