N-[5-(3,4-dichlorophenyl)-4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide

C26H22Cl2N6O4S — CID 122635818

IUPACN-[5-(3,4-dichlorophenyl)-4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide
SMILESCCOc1ccc(-c2nc(NC(=O)Cn3cnc4c3c(=O)n(C)c(=O)n4C)sc2-c2ccc(Cl)c(Cl)c2)cc1
InChIInChI=1S/C26H22Cl2N6O4S/c1-4-38-16-8-5-14(6-9-16)20-22(15-7-10-17(27)18(28)11-15)39-25(31-20)30-19(35)12-34-13-29-23-21(34)24(36)33(3)26(37)32(23)2/h5-11,13H,4,12H2,1-3H3,(H,30,31,35)
InChIKeyAPPISSATBORJDG-UHFFFAOYSA-N
MW585.47 g/mol
LogP4.57
Rot. Bonds7

About N-[5-(3,4-dichlorophenyl)-4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide

N-[5-(3,4-dichlorophenyl)-4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide (PubChem CID 122635818) has the molecular formula C26H22Cl2N6O4S and a molecular weight of 585.47 g/mol. Its IUPAC name is N-[5-(3,4-dichlorophenyl)-4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide.

Molecular Properties

Compound NameN-[5-(3,4-dichlorophenyl)-4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide
PubChem CID122635818
Molecular FormulaC26H22Cl2N6O4S
Molecular Weight585.47 g/mol
Exact Mass584.08
IUPAC NameN-[5-(3,4-dichlorophenyl)-4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide
SMILESCCOc1ccc(-c2nc(NC(=O)Cn3cnc4c3c(=O)n(C)c(=O)n4C)sc2-c2ccc(Cl)c(Cl)c2)cc1
InChIInChI=1S/C26H22Cl2N6O4S/c1-4-38-16-8-5-14(6-9-16)20-22(15-7-10-17(27)18(28)11-15)39-25(31-20)30-19(35)12-34-13-29-23-21(34)24(36)33(3)26(37)32(23)2/h5-11,13H,4,12H2,1-3H3,(H,30,31,35)
InChIKeyAPPISSATBORJDG-UHFFFAOYSA-N
XLogP4.57
TPSA113.04 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.47
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

N-[4-(3,4-dichlorophenyl)-5-fluoro-1,3-thiazol-2-yl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide
CID 122635904
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(3,4,5-trichlorophenyl)-1,3-thiazol-2-yl]acetamide
CID 122635853
N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide
CID 43989085
N-[5-[(4-chlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide
CID 2947969
N-[4-(4-chloro-3-methylphenyl)-1,5-dimethylimidazol-2-yl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide
CID 71290082
ethyl 2-[4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanoylamino]-4-phenyl-1,3-thiazole-5-carboxylate
CID 55414773
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(2,4,6-trichlorophenyl)-1,3-thiazol-2-yl]acetamide
CID 122635861
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]acetamide
CID 5029397
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(4-methylphenoxy)phenyl]acetamide
CID 4678780
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[1-(4-methoxyphenyl)propyl]acetamide
CID 78798523
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[3-(4-fluorophenyl)-1,2,4-thiadiazol-5-yl]acetamide
CID 86942070
N-(2-chloro-4-fluorophenyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide
CID 16552871

Frequently Asked Questions

What is the IUPAC name of N-[5-(3,4-dichlorophenyl)-4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide?
The IUPAC name of N-[5-(3,4-dichlorophenyl)-4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide (CID 122635818) is N-[5-(3,4-dichlorophenyl)-4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide.
What is the SMILES notation for N-[5-(3,4-dichlorophenyl)-4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide?
The canonical SMILES for N-[5-(3,4-dichlorophenyl)-4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide is CCOc1ccc(-c2nc(NC(=O)Cn3cnc4c3c(=O)n(C)c(=O)n4C)sc2-c2ccc(Cl)c(Cl)c2)cc1.
What is the InChIKey of N-[5-(3,4-dichlorophenyl)-4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide?
The InChIKey is APPISSATBORJDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22Cl2N6O4S/c1-4-38-16-8-5-14(6-9-16)20-22(15-7-10-17(27)18(28)11-15)39-25(31-20)30-19(35)12-34-13-29-23-21(34)24(36)33(3)26(37)32(23)2/h5-11,13H,4,12H2,1-3H3,(H,30,31,35).
What are the key properties of N-[5-(3,4-dichlorophenyl)-4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide?
N-[5-(3,4-dichlorophenyl)-4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide has a molecular weight of 585.47 g/mol, XLogP of 4.57, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(3,4-dichlorophenyl)-4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide is sourced from PubChem (CID 122635818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).