2,6-di(cyclononyl)imidazo[2,1-b][1,3,4]thiadiazole

C22H35N3S — CID 131999245

IUPAC2,6-di(cyclononyl)imidazo[2,1-b][1,3,4]thiadiazole
SMILESc1c(C2CCCCCCCC2)nc2sc(C3CCCCCCCC3)nn12
InChIInChI=1S/C22H35N3S/c1-2-6-10-14-18(13-9-5-1)20-17-25-22(23-20)26-21(24-25)19-15-11-7-3-4-8-12-16-19/h17-19H,1-16H2
InChIKeyFWMZSUOSPFRYLQ-UHFFFAOYSA-N
MW373.61 g/mol
LogP7.23
Rot. Bonds2

About 2,6-di(cyclononyl)imidazo[2,1-b][1,3,4]thiadiazole

2,6-di(cyclononyl)imidazo[2,1-b][1,3,4]thiadiazole (PubChem CID 131999245) has the molecular formula C22H35N3S and a molecular weight of 373.61 g/mol. Its IUPAC name is 2,6-di(cyclononyl)imidazo[2,1-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name2,6-di(cyclononyl)imidazo[2,1-b][1,3,4]thiadiazole
PubChem CID131999245
Molecular FormulaC22H35N3S
Molecular Weight373.61 g/mol
Exact Mass373.26
IUPAC Name2,6-di(cyclononyl)imidazo[2,1-b][1,3,4]thiadiazole
SMILESc1c(C2CCCCCCCC2)nc2sc(C3CCCCCCCC3)nn12
InChIInChI=1S/C22H35N3S/c1-2-6-10-14-18(13-9-5-1)20-17-25-22(23-20)26-21(24-25)19-15-11-7-3-4-8-12-16-19/h17-19H,1-16H2
InChIKeyFWMZSUOSPFRYLQ-UHFFFAOYSA-N
XLogP7.23
TPSA30.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.61
LogP ≤ 57.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,6-di(cyclononyl)imidazo[2,1-b][1,3,4]thiadiazole?
The IUPAC name of 2,6-di(cyclononyl)imidazo[2,1-b][1,3,4]thiadiazole (CID 131999245) is 2,6-di(cyclononyl)imidazo[2,1-b][1,3,4]thiadiazole.
What is the SMILES notation for 2,6-di(cyclononyl)imidazo[2,1-b][1,3,4]thiadiazole?
The canonical SMILES for 2,6-di(cyclononyl)imidazo[2,1-b][1,3,4]thiadiazole is c1c(C2CCCCCCCC2)nc2sc(C3CCCCCCCC3)nn12.
What is the InChIKey of 2,6-di(cyclononyl)imidazo[2,1-b][1,3,4]thiadiazole?
The InChIKey is FWMZSUOSPFRYLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35N3S/c1-2-6-10-14-18(13-9-5-1)20-17-25-22(23-20)26-21(24-25)19-15-11-7-3-4-8-12-16-19/h17-19H,1-16H2.
What are the key properties of 2,6-di(cyclononyl)imidazo[2,1-b][1,3,4]thiadiazole?
2,6-di(cyclononyl)imidazo[2,1-b][1,3,4]thiadiazole has a molecular weight of 373.61 g/mol, XLogP of 7.23, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-di(cyclononyl)imidazo[2,1-b][1,3,4]thiadiazole is sourced from PubChem (CID 131999245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).