N-(6-methyl-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-4-yl)acetamide

C10H11N5O2S — CID 22401670

IUPACN-(6-methyl-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-4-yl)acetamide
SMILESCC(=O)Nc1nn(C)c2nc3n(c(=O)c12)CCS3
InChIInChI=1S/C10H11N5O2S/c1-5(16)11-7-6-8(14(2)13-7)12-10-15(9(6)17)3-4-18-10/h3-4H2,1-2H3,(H,11,13,16)
InChIKeyAKWZOYYZVPFURN-UHFFFAOYSA-N
MW265.30 g/mol
LogP0.19
Rot. Bonds1

About N-(6-methyl-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-4-yl)acetamide

N-(6-methyl-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-4-yl)acetamide (PubChem CID 22401670) has the molecular formula C10H11N5O2S and a molecular weight of 265.30 g/mol. Its IUPAC name is N-(6-methyl-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-4-yl)acetamide.

Molecular Properties

Compound NameN-(6-methyl-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-4-yl)acetamide
PubChem CID22401670
Molecular FormulaC10H11N5O2S
Molecular Weight265.30 g/mol
Exact Mass265.06
IUPAC NameN-(6-methyl-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-4-yl)acetamide
SMILESCC(=O)Nc1nn(C)c2nc3n(c(=O)c12)CCS3
InChIInChI=1S/C10H11N5O2S/c1-5(16)11-7-6-8(14(2)13-7)12-10-15(9(6)17)3-4-18-10/h3-4H2,1-2H3,(H,11,13,16)
InChIKeyAKWZOYYZVPFURN-UHFFFAOYSA-N
XLogP0.19
TPSA81.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.30
LogP ≤ 50.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(6-methyl-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-4-yl)acetamide?
The IUPAC name of N-(6-methyl-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-4-yl)acetamide (CID 22401670) is N-(6-methyl-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-4-yl)acetamide.
What is the SMILES notation for N-(6-methyl-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-4-yl)acetamide?
The canonical SMILES for N-(6-methyl-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-4-yl)acetamide is CC(=O)Nc1nn(C)c2nc3n(c(=O)c12)CCS3.
What is the InChIKey of N-(6-methyl-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-4-yl)acetamide?
The InChIKey is AKWZOYYZVPFURN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N5O2S/c1-5(16)11-7-6-8(14(2)13-7)12-10-15(9(6)17)3-4-18-10/h3-4H2,1-2H3,(H,11,13,16).
What are the key properties of N-(6-methyl-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-4-yl)acetamide?
N-(6-methyl-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-4-yl)acetamide has a molecular weight of 265.30 g/mol, XLogP of 0.19, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-methyl-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-4-yl)acetamide is sourced from PubChem (CID 22401670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).