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

C18H13Cl2FN6O3S — CID 122635904

IUPACN-[4-(3,4-dichlorophenyl)-5-fluoro-1,3-thiazol-2-yl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide
SMILESCn1c(=O)c2c(ncn2CC(=O)Nc2nc(-c3ccc(Cl)c(Cl)c3)c(F)s2)n(C)c1=O
InChIInChI=1S/C18H13Cl2FN6O3S/c1-25-15-13(16(29)26(2)18(25)30)27(7-22-15)6-11(28)23-17-24-12(14(21)31-17)8-3-4-9(19)10(20)5-8/h3-5,7H,6H2,1-2H3,(H,23,24,28)
InChIKeyWQCQIUDUQWOKJZ-UHFFFAOYSA-N
MW483.31 g/mol
LogP2.64
Rot. Bonds4

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

N-[4-(3,4-dichlorophenyl)-5-fluoro-1,3-thiazol-2-yl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide (PubChem CID 122635904) has the molecular formula C18H13Cl2FN6O3S and a molecular weight of 483.31 g/mol. Its IUPAC name is N-[4-(3,4-dichlorophenyl)-5-fluoro-1,3-thiazol-2-yl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide.

Molecular Properties

Compound NameN-[4-(3,4-dichlorophenyl)-5-fluoro-1,3-thiazol-2-yl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide
PubChem CID122635904
Molecular FormulaC18H13Cl2FN6O3S
Molecular Weight483.31 g/mol
Exact Mass482.01
IUPAC NameN-[4-(3,4-dichlorophenyl)-5-fluoro-1,3-thiazol-2-yl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide
SMILESCn1c(=O)c2c(ncn2CC(=O)Nc2nc(-c3ccc(Cl)c(Cl)c3)c(F)s2)n(C)c1=O
InChIInChI=1S/C18H13Cl2FN6O3S/c1-25-15-13(16(29)26(2)18(25)30)27(7-22-15)6-11(28)23-17-24-12(14(21)31-17)8-3-4-9(19)10(20)5-8/h3-5,7H,6H2,1-2H3,(H,23,24,28)
InChIKeyWQCQIUDUQWOKJZ-UHFFFAOYSA-N
XLogP2.64
TPSA103.81 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.31
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

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
N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide
CID 43989085
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-(4-chloro-3-methylphenyl)-1,5-dimethylimidazol-2-yl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide
CID 71290082
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
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(2,4,6-trichlorophenyl)-1,3-thiazol-2-yl]acetamide
CID 122635861
N-[4-chloro-3-(1,1-difluoroethyl)phenyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide
CID 58312054
N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide
CID 1164371
N-[3-chloro-4-(trifluoromethyl)phenyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide
CID 68792099
N-[5-[(4-chlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide
CID 2947969
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(5-propyl-1,3,4-thiadiazol-2-yl)acetamide
CID 5137463

Frequently Asked Questions

What is the IUPAC name of N-[4-(3,4-dichlorophenyl)-5-fluoro-1,3-thiazol-2-yl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide?
The IUPAC name of N-[4-(3,4-dichlorophenyl)-5-fluoro-1,3-thiazol-2-yl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide (CID 122635904) is N-[4-(3,4-dichlorophenyl)-5-fluoro-1,3-thiazol-2-yl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide.
What is the SMILES notation for N-[4-(3,4-dichlorophenyl)-5-fluoro-1,3-thiazol-2-yl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide?
The canonical SMILES for N-[4-(3,4-dichlorophenyl)-5-fluoro-1,3-thiazol-2-yl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide is Cn1c(=O)c2c(ncn2CC(=O)Nc2nc(-c3ccc(Cl)c(Cl)c3)c(F)s2)n(C)c1=O.
What is the InChIKey of N-[4-(3,4-dichlorophenyl)-5-fluoro-1,3-thiazol-2-yl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide?
The InChIKey is WQCQIUDUQWOKJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13Cl2FN6O3S/c1-25-15-13(16(29)26(2)18(25)30)27(7-22-15)6-11(28)23-17-24-12(14(21)31-17)8-3-4-9(19)10(20)5-8/h3-5,7H,6H2,1-2H3,(H,23,24,28).
What are the key properties of N-[4-(3,4-dichlorophenyl)-5-fluoro-1,3-thiazol-2-yl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide?
N-[4-(3,4-dichlorophenyl)-5-fluoro-1,3-thiazol-2-yl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide has a molecular weight of 483.31 g/mol, XLogP of 2.64, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3,4-dichlorophenyl)-5-fluoro-1,3-thiazol-2-yl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide is sourced from PubChem (CID 122635904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).