4-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(1,3-thiazol-2-yl)butanamide

C14H16N6O3S — CID 8762905

IUPAC4-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(1,3-thiazol-2-yl)butanamide
SMILESCn1c(=O)c2c(ncn2CCCC(=O)Nc2nccs2)n(C)c1=O
InChIInChI=1S/C14H16N6O3S/c1-18-11-10(12(22)19(2)14(18)23)20(8-16-11)6-3-4-9(21)17-13-15-5-7-24-13/h5,7-8H,3-4,6H2,1-2H3,(H,15,17,21)
InChIKeyDDRBMHZPDGQTRK-UHFFFAOYSA-N
MW348.39 g/mol
LogP0.31
Rot. Bonds5

About 4-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(1,3-thiazol-2-yl)butanamide

4-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(1,3-thiazol-2-yl)butanamide (PubChem CID 8762905) has the molecular formula C14H16N6O3S and a molecular weight of 348.39 g/mol. Its IUPAC name is 4-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(1,3-thiazol-2-yl)butanamide.

Molecular Properties

Compound Name4-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(1,3-thiazol-2-yl)butanamide
PubChem CID8762905
Molecular FormulaC14H16N6O3S
Molecular Weight348.39 g/mol
Exact Mass348.10
IUPAC Name4-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(1,3-thiazol-2-yl)butanamide
SMILESCn1c(=O)c2c(ncn2CCCC(=O)Nc2nccs2)n(C)c1=O
InChIInChI=1S/C14H16N6O3S/c1-18-11-10(12(22)19(2)14(18)23)20(8-16-11)6-3-4-9(21)17-13-15-5-7-24-13/h5,7-8H,3-4,6H2,1-2H3,(H,15,17,21)
InChIKeyDDRBMHZPDGQTRK-UHFFFAOYSA-N
XLogP0.31
TPSA103.81 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.39
LogP ≤ 50.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

4-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2,4,6-trimethylphenyl)butanamide
CID 18775193
4-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-thiophen-3-ylphenyl)butanamide
CID 86765042
4-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]butanamide
CID 24657645
N-(2-chlorophenyl)-4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanamide
CID 40723559
4-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-methylsulfanylphenyl)butanamide
CID 26995966
2-[4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanoylamino]benzamide
CID 9399029
4-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2-fluoro-5-methylphenyl)butanamide
CID 40722964
4-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(thiophen-3-ylmethyl)butanamide
CID 55688518
4-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2-ethoxyphenyl)butanamide
CID 40511732
2-(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanyl-N-(1,3-thiazol-2-yl)acetamide
CID 3178494
N-(2,5-dibromophenyl)-4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanamide
CID 55611516
N-(4-chloro-2-fluorophenyl)-4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanamide
CID 40723752

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(1,3-thiazol-2-yl)butanamide?
The IUPAC name of 4-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(1,3-thiazol-2-yl)butanamide (CID 8762905) is 4-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(1,3-thiazol-2-yl)butanamide.
What is the SMILES notation for 4-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(1,3-thiazol-2-yl)butanamide?
The canonical SMILES for 4-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(1,3-thiazol-2-yl)butanamide is Cn1c(=O)c2c(ncn2CCCC(=O)Nc2nccs2)n(C)c1=O.
What is the InChIKey of 4-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(1,3-thiazol-2-yl)butanamide?
The InChIKey is DDRBMHZPDGQTRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N6O3S/c1-18-11-10(12(22)19(2)14(18)23)20(8-16-11)6-3-4-9(21)17-13-15-5-7-24-13/h5,7-8H,3-4,6H2,1-2H3,(H,15,17,21).
What are the key properties of 4-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(1,3-thiazol-2-yl)butanamide?
4-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(1,3-thiazol-2-yl)butanamide has a molecular weight of 348.39 g/mol, XLogP of 0.31, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(1,3-thiazol-2-yl)butanamide is sourced from PubChem (CID 8762905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).