1-[6-(5-bromo-1,3,4-thiadiazol-2-yl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]ethanone

C9H11BrN4OS — CID 153404905

IUPAC1-[6-(5-bromo-1,3,4-thiadiazol-2-yl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]ethanone
SMILESCC(=O)N1CC2CC(C1)N2c1nnc(Br)s1
InChIInChI=1S/C9H11BrN4OS/c1-5(15)13-3-6-2-7(4-13)14(6)9-12-11-8(10)16-9/h6-7H,2-4H2,1H3
InChIKeyTXONGDJKQJHSIC-UHFFFAOYSA-N
MW303.19 g/mol
LogP1.11
Rot. Bonds1

About 1-[6-(5-bromo-1,3,4-thiadiazol-2-yl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]ethanone

1-[6-(5-bromo-1,3,4-thiadiazol-2-yl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]ethanone (PubChem CID 153404905) has the molecular formula C9H11BrN4OS and a molecular weight of 303.19 g/mol. Its IUPAC name is 1-[6-(5-bromo-1,3,4-thiadiazol-2-yl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]ethanone.

Molecular Properties

Compound Name1-[6-(5-bromo-1,3,4-thiadiazol-2-yl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]ethanone
PubChem CID153404905
Molecular FormulaC9H11BrN4OS
Molecular Weight303.19 g/mol
Exact Mass301.98
IUPAC Name1-[6-(5-bromo-1,3,4-thiadiazol-2-yl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]ethanone
SMILESCC(=O)N1CC2CC(C1)N2c1nnc(Br)s1
InChIInChI=1S/C9H11BrN4OS/c1-5(15)13-3-6-2-7(4-13)14(6)9-12-11-8(10)16-9/h6-7H,2-4H2,1H3
InChIKeyTXONGDJKQJHSIC-UHFFFAOYSA-N
XLogP1.11
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.19
LogP ≤ 51.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[6-(5-bromo-1,3,4-thiadiazol-2-yl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]ethanone?
The IUPAC name of 1-[6-(5-bromo-1,3,4-thiadiazol-2-yl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]ethanone (CID 153404905) is 1-[6-(5-bromo-1,3,4-thiadiazol-2-yl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]ethanone.
What is the SMILES notation for 1-[6-(5-bromo-1,3,4-thiadiazol-2-yl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]ethanone?
The canonical SMILES for 1-[6-(5-bromo-1,3,4-thiadiazol-2-yl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]ethanone is CC(=O)N1CC2CC(C1)N2c1nnc(Br)s1.
What is the InChIKey of 1-[6-(5-bromo-1,3,4-thiadiazol-2-yl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]ethanone?
The InChIKey is TXONGDJKQJHSIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BrN4OS/c1-5(15)13-3-6-2-7(4-13)14(6)9-12-11-8(10)16-9/h6-7H,2-4H2,1H3.
What are the key properties of 1-[6-(5-bromo-1,3,4-thiadiazol-2-yl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]ethanone?
1-[6-(5-bromo-1,3,4-thiadiazol-2-yl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]ethanone has a molecular weight of 303.19 g/mol, XLogP of 1.11, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(5-bromo-1,3,4-thiadiazol-2-yl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]ethanone is sourced from PubChem (CID 153404905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).