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

C18H18N6O4S — CID 2956983

IUPAC2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)acetamide
SMILESCCOc1ccc2nc(NC(=O)Cn3cnc4c3c(=O)n(C)c(=O)n4C)sc2c1
InChIInChI=1S/C18H18N6O4S/c1-4-28-10-5-6-11-12(7-10)29-17(20-11)21-13(25)8-24-9-19-15-14(24)16(26)23(3)18(27)22(15)2/h5-7,9H,4,8H2,1-3H3,(H,20,21,25)
InChIKeyRPEZFUYNUPBHCP-UHFFFAOYSA-N
MW414.45 g/mol
LogP1.08
Rot. Bonds5

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

2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)acetamide (PubChem CID 2956983) has the molecular formula C18H18N6O4S and a molecular weight of 414.45 g/mol. Its IUPAC name is 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)acetamide
PubChem CID2956983
Molecular FormulaC18H18N6O4S
Molecular Weight414.45 g/mol
Exact Mass414.11
IUPAC Name2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)acetamide
SMILESCCOc1ccc2nc(NC(=O)Cn3cnc4c3c(=O)n(C)c(=O)n4C)sc2c1
InChIInChI=1S/C18H18N6O4S/c1-4-28-10-5-6-11-12(7-10)29-17(20-11)21-13(25)8-24-9-19-15-14(24)16(26)23(3)18(27)22(15)2/h5-7,9H,4,8H2,1-3H3,(H,20,21,25)
InChIKeyRPEZFUYNUPBHCP-UHFFFAOYSA-N
XLogP1.08
TPSA113.04 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.45
LogP ≤ 51.08
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-(6-ethoxy-1,3-benzothiazol-2-yl)acetamide?
The IUPAC name of 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)acetamide (CID 2956983) is 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)acetamide.
What is the SMILES notation for 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)acetamide?
The canonical SMILES for 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)acetamide is CCOc1ccc2nc(NC(=O)Cn3cnc4c3c(=O)n(C)c(=O)n4C)sc2c1.
What is the InChIKey of 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)acetamide?
The InChIKey is RPEZFUYNUPBHCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N6O4S/c1-4-28-10-5-6-11-12(7-10)29-17(20-11)21-13(25)8-24-9-19-15-14(24)16(26)23(3)18(27)22(15)2/h5-7,9H,4,8H2,1-3H3,(H,20,21,25).
What are the key properties of 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)acetamide?
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)acetamide has a molecular weight of 414.45 g/mol, XLogP of 1.08, 5 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-(6-ethoxy-1,3-benzothiazol-2-yl)acetamide is sourced from PubChem (CID 2956983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).