2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(6-fluoro-1,3-benzothiazol-2-yl)acetamide

C16H13FN6O3S — CID 4655726

IUPAC2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(6-fluoro-1,3-benzothiazol-2-yl)acetamide
SMILESCn1c(=O)c2c(ncn2CC(=O)Nc2nc3ccc(F)cc3s2)n(C)c1=O
InChIInChI=1S/C16H13FN6O3S/c1-21-13-12(14(25)22(2)16(21)26)23(7-18-13)6-11(24)20-15-19-9-4-3-8(17)5-10(9)27-15/h3-5,7H,6H2,1-2H3,(H,19,20,24)
InChIKeyDSFHTYQNOOHOHF-UHFFFAOYSA-N
MW388.38 g/mol
LogP0.82
Rot. Bonds3

About 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(6-fluoro-1,3-benzothiazol-2-yl)acetamide

2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(6-fluoro-1,3-benzothiazol-2-yl)acetamide (PubChem CID 4655726) has the molecular formula C16H13FN6O3S and a molecular weight of 388.38 g/mol. Its IUPAC name is 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(6-fluoro-1,3-benzothiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(6-fluoro-1,3-benzothiazol-2-yl)acetamide
PubChem CID4655726
Molecular FormulaC16H13FN6O3S
Molecular Weight388.38 g/mol
Exact Mass388.08
IUPAC Name2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(6-fluoro-1,3-benzothiazol-2-yl)acetamide
SMILESCn1c(=O)c2c(ncn2CC(=O)Nc2nc3ccc(F)cc3s2)n(C)c1=O
InChIInChI=1S/C16H13FN6O3S/c1-21-13-12(14(25)22(2)16(21)26)23(7-18-13)6-11(24)20-15-19-9-4-3-8(17)5-10(9)27-15/h3-5,7H,6H2,1-2H3,(H,19,20,24)
InChIKeyDSFHTYQNOOHOHF-UHFFFAOYSA-N
XLogP0.82
TPSA103.81 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.38
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(6-fluoro-1,3-benzothiazol-2-yl)acetamide?
The IUPAC name of 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(6-fluoro-1,3-benzothiazol-2-yl)acetamide (CID 4655726) is 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(6-fluoro-1,3-benzothiazol-2-yl)acetamide.
What is the SMILES notation for 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(6-fluoro-1,3-benzothiazol-2-yl)acetamide?
The canonical SMILES for 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(6-fluoro-1,3-benzothiazol-2-yl)acetamide is Cn1c(=O)c2c(ncn2CC(=O)Nc2nc3ccc(F)cc3s2)n(C)c1=O.
What is the InChIKey of 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(6-fluoro-1,3-benzothiazol-2-yl)acetamide?
The InChIKey is DSFHTYQNOOHOHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13FN6O3S/c1-21-13-12(14(25)22(2)16(21)26)23(7-18-13)6-11(24)20-15-19-9-4-3-8(17)5-10(9)27-15/h3-5,7H,6H2,1-2H3,(H,19,20,24).
What are the key properties of 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(6-fluoro-1,3-benzothiazol-2-yl)acetamide?
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(6-fluoro-1,3-benzothiazol-2-yl)acetamide has a molecular weight of 388.38 g/mol, XLogP of 0.82, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(6-fluoro-1,3-benzothiazol-2-yl)acetamide is sourced from PubChem (CID 4655726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).