2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[3-(4-fluorophenyl)-1,2,4-thiadiazol-5-yl]acetamide

C17H14FN7O3S — CID 86942070

IUPAC2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[3-(4-fluorophenyl)-1,2,4-thiadiazol-5-yl]acetamide
SMILESCn1c(=O)c2c(ncn2CC(=O)Nc2nc(-c3ccc(F)cc3)ns2)n(C)c1=O
InChIInChI=1S/C17H14FN7O3S/c1-23-14-12(15(27)24(2)17(23)28)25(8-19-14)7-11(26)20-16-21-13(22-29-16)9-3-5-10(18)6-4-9/h3-6,8H,7H2,1-2H3,(H,20,21,22,26)
InChIKeyQDVOKWPPNLYMEN-UHFFFAOYSA-N
MW415.41 g/mol
LogP0.73
Rot. Bonds4

About 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[3-(4-fluorophenyl)-1,2,4-thiadiazol-5-yl]acetamide

2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[3-(4-fluorophenyl)-1,2,4-thiadiazol-5-yl]acetamide (PubChem CID 86942070) has the molecular formula C17H14FN7O3S and a molecular weight of 415.41 g/mol. Its IUPAC name is 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[3-(4-fluorophenyl)-1,2,4-thiadiazol-5-yl]acetamide.

Molecular Properties

Compound Name2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[3-(4-fluorophenyl)-1,2,4-thiadiazol-5-yl]acetamide
PubChem CID86942070
Molecular FormulaC17H14FN7O3S
Molecular Weight415.41 g/mol
Exact Mass415.09
IUPAC Name2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[3-(4-fluorophenyl)-1,2,4-thiadiazol-5-yl]acetamide
SMILESCn1c(=O)c2c(ncn2CC(=O)Nc2nc(-c3ccc(F)cc3)ns2)n(C)c1=O
InChIInChI=1S/C17H14FN7O3S/c1-23-14-12(15(27)24(2)17(23)28)25(8-19-14)7-11(26)20-16-21-13(22-29-16)9-3-5-10(18)6-4-9/h3-6,8H,7H2,1-2H3,(H,20,21,22,26)
InChIKeyQDVOKWPPNLYMEN-UHFFFAOYSA-N
XLogP0.73
TPSA116.70 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.41
LogP ≤ 50.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

N-[3-(4-fluorophenyl)-1,2,4-thiadiazol-5-yl]-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-7-carboxamide
CID 86942134
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-(5-fluoro-2-hydroxyphenyl)acetamide
CID 166187134
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-(4-ethylphenyl)-1,3-thiazol-2-yl]acetamide
CID 5029397
N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide
CID 1164371
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-phenylacetamide;yttrium
CID 88570004
methyl 4-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]benzoate
CID 1116268
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(5-propyl-1,3,4-thiadiazol-2-yl)acetamide
CID 5137463
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[6-(4-fluorophenyl)pyridazin-3-yl]acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(6-phenylpyridazin-3-yl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(5-pyridin-2-yl-2-pyridinyl)acetamide
CID 159011062
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

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[3-(4-fluorophenyl)-1,2,4-thiadiazol-5-yl]acetamide?
The IUPAC name of 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[3-(4-fluorophenyl)-1,2,4-thiadiazol-5-yl]acetamide (CID 86942070) is 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[3-(4-fluorophenyl)-1,2,4-thiadiazol-5-yl]acetamide.
What is the SMILES notation for 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[3-(4-fluorophenyl)-1,2,4-thiadiazol-5-yl]acetamide?
The canonical SMILES for 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[3-(4-fluorophenyl)-1,2,4-thiadiazol-5-yl]acetamide is Cn1c(=O)c2c(ncn2CC(=O)Nc2nc(-c3ccc(F)cc3)ns2)n(C)c1=O.
What is the InChIKey of 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[3-(4-fluorophenyl)-1,2,4-thiadiazol-5-yl]acetamide?
The InChIKey is QDVOKWPPNLYMEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14FN7O3S/c1-23-14-12(15(27)24(2)17(23)28)25(8-19-14)7-11(26)20-16-21-13(22-29-16)9-3-5-10(18)6-4-9/h3-6,8H,7H2,1-2H3,(H,20,21,22,26).
What are the key properties of 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[3-(4-fluorophenyl)-1,2,4-thiadiazol-5-yl]acetamide?
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[3-(4-fluorophenyl)-1,2,4-thiadiazol-5-yl]acetamide has a molecular weight of 415.41 g/mol, XLogP of 0.73, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[3-(4-fluorophenyl)-1,2,4-thiadiazol-5-yl]acetamide is sourced from PubChem (CID 86942070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).