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

C24H27ClN6O5S — CID 53390570

IUPACN-[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
SMILESCn1c(=O)c2c(n(C)c1=O)n(C)c(=O)n2CC(=O)Nc1nc(-c2ccc(OCC(C)(C)C)c(Cl)c2)cs1
InChIInChI=1S/C24H27ClN6O5S/c1-24(2,3)12-36-16-8-7-13(9-14(16)25)15-11-37-21(26-15)27-17(32)10-31-18-19(29(5)23(31)35)28(4)22(34)30(6)20(18)33/h7-9,11H,10,12H2,1-6H3,(H,26,27,32)
InChIKeyRAJPQRLGGKGBRU-UHFFFAOYSA-N
MW547.04 g/mol
LogP2.58
Rot. Bonds6

About 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

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 (PubChem CID 53390570) has the molecular formula C24H27ClN6O5S and a molecular weight of 547.04 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID53390570
Molecular FormulaC24H27ClN6O5S
Molecular Weight547.04 g/mol
Exact Mass546.15
IUPAC NameN-[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
SMILESCn1c(=O)c2c(n(C)c1=O)n(C)c(=O)n2CC(=O)Nc1nc(-c2ccc(OCC(C)(C)C)c(Cl)c2)cs1
InChIInChI=1S/C24H27ClN6O5S/c1-24(2,3)12-36-16-8-7-13(9-14(16)25)15-11-37-21(26-15)27-17(32)10-31-18-19(29(5)23(31)35)28(4)22(34)30(6)20(18)33/h7-9,11H,10,12H2,1-6H3,(H,26,27,32)
InChIKeyRAJPQRLGGKGBRU-UHFFFAOYSA-N
XLogP2.58
TPSA122.15 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.04
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Related Compounds

N-[4-[3-chloro-4-(2,2-dimethylpropoxy)phenyl]-1,3-thiazol-2-yl]-2-(1,3-dimethyl-2,4-dioxofuro[2,3-d]pyrimidin-5-yl)acetamide
CID 46917604
N-[4-(3-chloro-4-pentoxyphenyl)-1,3-thiazol-2-yl]-2-(4,6-dimethyl-5,7-dioxopyrazolo[4,5-d]pyrimidin-1-yl)acetamide
CID 88573446
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
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(3,4,5-trichlorophenyl)-1,3-thiazol-2-yl]acetamide
CID 122635853
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
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
N-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-(5-methyl-4-oxoimidazo[4,5-c]pyridin-3-yl)acetamide
CID 87424122
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-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate
CID 23938228
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
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(2,4,6-trichlorophenyl)-1,3-thiazol-2-yl]acetamide
CID 122635861
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-chloro-4-(2,2-dimethylpropoxy)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-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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cn1c(=O)c2c(n(C)c1=O)n(C)c(=O)n2CC(=O)Nc1nc(-c2ccc(OCC(C)(C)C)c(Cl)c2)cs1.
What is the InChIKey of 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?
The InChIKey is RAJPQRLGGKGBRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClN6O5S/c1-24(2,3)12-36-16-8-7-13(9-14(16)25)15-11-37-21(26-15)27-17(32)10-31-18-19(29(5)23(31)35)28(4)22(34)30(6)20(18)33/h7-9,11H,10,12H2,1-6H3,(H,26,27,32).
What are the key properties of 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?
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 has a molecular weight of 547.04 g/mol, XLogP of 2.58, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 53390570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).