6-cycloheptyl-2-methylimidazo[2,1-b][1,3,4]thiadiazole

C12H17N3S — CID 131999173

IUPAC6-cycloheptyl-2-methylimidazo[2,1-b][1,3,4]thiadiazole
SMILESCc1nn2cc(C3CCCCCC3)nc2s1
InChIInChI=1S/C12H17N3S/c1-9-14-15-8-11(13-12(15)16-9)10-6-4-2-3-5-7-10/h8,10H,2-7H2,1H3
InChIKeyVAIZGLXNDQPQJF-UHFFFAOYSA-N
MW235.36 g/mol
LogP3.54
Rot. Bonds1

About 6-cycloheptyl-2-methylimidazo[2,1-b][1,3,4]thiadiazole

6-cycloheptyl-2-methylimidazo[2,1-b][1,3,4]thiadiazole (PubChem CID 131999173) has the molecular formula C12H17N3S and a molecular weight of 235.36 g/mol. Its IUPAC name is 6-cycloheptyl-2-methylimidazo[2,1-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name6-cycloheptyl-2-methylimidazo[2,1-b][1,3,4]thiadiazole
PubChem CID131999173
Molecular FormulaC12H17N3S
Molecular Weight235.36 g/mol
Exact Mass235.11
IUPAC Name6-cycloheptyl-2-methylimidazo[2,1-b][1,3,4]thiadiazole
SMILESCc1nn2cc(C3CCCCCC3)nc2s1
InChIInChI=1S/C12H17N3S/c1-9-14-15-8-11(13-12(15)16-9)10-6-4-2-3-5-7-10/h8,10H,2-7H2,1H3
InChIKeyVAIZGLXNDQPQJF-UHFFFAOYSA-N
XLogP3.54
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 ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-cycloheptyl-2-methylimidazo[2,1-b][1,3,4]thiadiazole?
The IUPAC name of 6-cycloheptyl-2-methylimidazo[2,1-b][1,3,4]thiadiazole (CID 131999173) is 6-cycloheptyl-2-methylimidazo[2,1-b][1,3,4]thiadiazole.
What is the SMILES notation for 6-cycloheptyl-2-methylimidazo[2,1-b][1,3,4]thiadiazole?
The canonical SMILES for 6-cycloheptyl-2-methylimidazo[2,1-b][1,3,4]thiadiazole is Cc1nn2cc(C3CCCCCC3)nc2s1.
What is the InChIKey of 6-cycloheptyl-2-methylimidazo[2,1-b][1,3,4]thiadiazole?
The InChIKey is VAIZGLXNDQPQJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3S/c1-9-14-15-8-11(13-12(15)16-9)10-6-4-2-3-5-7-10/h8,10H,2-7H2,1H3.
What are the key properties of 6-cycloheptyl-2-methylimidazo[2,1-b][1,3,4]thiadiazole?
6-cycloheptyl-2-methylimidazo[2,1-b][1,3,4]thiadiazole has a molecular weight of 235.36 g/mol, XLogP of 3.54, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cycloheptyl-2-methylimidazo[2,1-b][1,3,4]thiadiazole is sourced from PubChem (CID 131999173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).