2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)acetamide

C18H20N6O4S — CID 1497421

IUPAC2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)acetamide
SMILESCn1c(=O)c2c(ncn2CC(=O)Nc2nc3c(s2)C(=O)CC(C)(C)C3)n(C)c1=O
InChIInChI=1S/C18H20N6O4S/c1-18(2)5-9-13(10(25)6-18)29-16(20-9)21-11(26)7-24-8-19-14-12(24)15(27)23(4)17(28)22(14)3/h8H,5-7H2,1-4H3,(H,20,21,26)
InChIKeyVFEDSNNEOZRLPQ-UHFFFAOYSA-N
MW416.46 g/mol
LogP0.68
Rot. Bonds3

About 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)acetamide

2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)acetamide (PubChem CID 1497421) has the molecular formula C18H20N6O4S and a molecular weight of 416.46 g/mol. Its IUPAC name is 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)acetamide
PubChem CID1497421
Molecular FormulaC18H20N6O4S
Molecular Weight416.46 g/mol
Exact Mass416.13
IUPAC Name2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)acetamide
SMILESCn1c(=O)c2c(ncn2CC(=O)Nc2nc3c(s2)C(=O)CC(C)(C)C3)n(C)c1=O
InChIInChI=1S/C18H20N6O4S/c1-18(2)5-9-13(10(25)6-18)29-16(20-9)21-11(26)7-24-8-19-14-12(24)15(27)23(4)17(28)22(14)3/h8H,5-7H2,1-4H3,(H,20,21,26)
InChIKeyVFEDSNNEOZRLPQ-UHFFFAOYSA-N
XLogP0.68
TPSA120.88 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.46
LogP ≤ 50.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)acetamide?
The IUPAC name of 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)acetamide (CID 1497421) is 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)acetamide.
What is the SMILES notation for 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)acetamide?
The canonical SMILES for 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)acetamide is Cn1c(=O)c2c(ncn2CC(=O)Nc2nc3c(s2)C(=O)CC(C)(C)C3)n(C)c1=O.
What is the InChIKey of 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)acetamide?
The InChIKey is VFEDSNNEOZRLPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N6O4S/c1-18(2)5-9-13(10(25)6-18)29-16(20-9)21-11(26)7-24-8-19-14-12(24)15(27)23(4)17(28)22(14)3/h8H,5-7H2,1-4H3,(H,20,21,26).
What are the key properties of 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)acetamide?
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)acetamide has a molecular weight of 416.46 g/mol, XLogP of 0.68, 3 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-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)acetamide is sourced from PubChem (CID 1497421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).