2-cyclooctylimidazo[2,1-b][1,3,4]thiadiazole

C12H17N3S — CID 131999174

IUPAC2-cyclooctylimidazo[2,1-b][1,3,4]thiadiazole
SMILESc1cn2nc(C3CCCCCCC3)sc2n1
InChIInChI=1S/C12H17N3S/c1-2-4-6-10(7-5-3-1)11-14-15-9-8-13-12(15)16-11/h8-10H,1-7H2
InChIKeyZCJATBIEQKGRII-UHFFFAOYSA-N
MW235.36 g/mol
LogP3.62
Rot. Bonds1

About 2-cyclooctylimidazo[2,1-b][1,3,4]thiadiazole

2-cyclooctylimidazo[2,1-b][1,3,4]thiadiazole (PubChem CID 131999174) has the molecular formula C12H17N3S and a molecular weight of 235.36 g/mol. Its IUPAC name is 2-cyclooctylimidazo[2,1-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name2-cyclooctylimidazo[2,1-b][1,3,4]thiadiazole
PubChem CID131999174
Molecular FormulaC12H17N3S
Molecular Weight235.36 g/mol
Exact Mass235.11
IUPAC Name2-cyclooctylimidazo[2,1-b][1,3,4]thiadiazole
SMILESc1cn2nc(C3CCCCCCC3)sc2n1
InChIInChI=1S/C12H17N3S/c1-2-4-6-10(7-5-3-1)11-14-15-9-8-13-12(15)16-11/h8-10H,1-7H2
InChIKeyZCJATBIEQKGRII-UHFFFAOYSA-N
XLogP3.62
TPSA30.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.36
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-cyclooctylimidazo[2,1-b][1,3,4]thiadiazole?
The IUPAC name of 2-cyclooctylimidazo[2,1-b][1,3,4]thiadiazole (CID 131999174) is 2-cyclooctylimidazo[2,1-b][1,3,4]thiadiazole.
What is the SMILES notation for 2-cyclooctylimidazo[2,1-b][1,3,4]thiadiazole?
The canonical SMILES for 2-cyclooctylimidazo[2,1-b][1,3,4]thiadiazole is c1cn2nc(C3CCCCCCC3)sc2n1.
What is the InChIKey of 2-cyclooctylimidazo[2,1-b][1,3,4]thiadiazole?
The InChIKey is ZCJATBIEQKGRII-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3S/c1-2-4-6-10(7-5-3-1)11-14-15-9-8-13-12(15)16-11/h8-10H,1-7H2.
What are the key properties of 2-cyclooctylimidazo[2,1-b][1,3,4]thiadiazole?
2-cyclooctylimidazo[2,1-b][1,3,4]thiadiazole has a molecular weight of 235.36 g/mol, XLogP of 3.62, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclooctylimidazo[2,1-b][1,3,4]thiadiazole is sourced from PubChem (CID 131999174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).