6-(3,4-dimethylphenyl)-2-pentan-3-ylimidazo[2,1-b][1,3,4]thiadiazole-5-carbonitrile

C18H20N4S — CID 82219031

IUPAC6-(3,4-dimethylphenyl)-2-pentan-3-ylimidazo[2,1-b][1,3,4]thiadiazole-5-carbonitrile
SMILESCCC(CC)c1nn2c(C#N)c(-c3ccc(C)c(C)c3)nc2s1
InChIInChI=1S/C18H20N4S/c1-5-13(6-2)17-21-22-15(10-19)16(20-18(22)23-17)14-8-7-11(3)12(4)9-14/h7-9,13H,5-6H2,1-4H3
InChIKeyVJZXYDBMWFJUMQ-UHFFFAOYSA-N
MW324.45 g/mol
LogP4.85
Rot. Bonds4

About 6-(3,4-dimethylphenyl)-2-pentan-3-ylimidazo[2,1-b][1,3,4]thiadiazole-5-carbonitrile

6-(3,4-dimethylphenyl)-2-pentan-3-ylimidazo[2,1-b][1,3,4]thiadiazole-5-carbonitrile (PubChem CID 82219031) has the molecular formula C18H20N4S and a molecular weight of 324.45 g/mol. Its IUPAC name is 6-(3,4-dimethylphenyl)-2-pentan-3-ylimidazo[2,1-b][1,3,4]thiadiazole-5-carbonitrile.

Molecular Properties

Compound Name6-(3,4-dimethylphenyl)-2-pentan-3-ylimidazo[2,1-b][1,3,4]thiadiazole-5-carbonitrile
PubChem CID82219031
Molecular FormulaC18H20N4S
Molecular Weight324.45 g/mol
Exact Mass324.14
IUPAC Name6-(3,4-dimethylphenyl)-2-pentan-3-ylimidazo[2,1-b][1,3,4]thiadiazole-5-carbonitrile
SMILESCCC(CC)c1nn2c(C#N)c(-c3ccc(C)c(C)c3)nc2s1
InChIInChI=1S/C18H20N4S/c1-5-13(6-2)17-21-22-15(10-19)16(20-18(22)23-17)14-8-7-11(3)12(4)9-14/h7-9,13H,5-6H2,1-4H3
InChIKeyVJZXYDBMWFJUMQ-UHFFFAOYSA-N
XLogP4.85
TPSA53.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.45
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

6-(4-fluoro-3-methylphenyl)-2-propylimidazo[2,1-b][1,3,4]thiadiazole-5-carbonitrile
CID 82219457
6-(4-butan-2-ylphenyl)-2-methylimidazo[2,1-b][1,3,4]thiadiazole-5-carbonitrile
CID 82219497
6-(3,4-dimethylphenyl)-2-ethyl-5-methylimidazo[2,1-b][1,3,4]thiadiazole
CID 19209833
2-propan-2-yl-6-pyridin-4-ylimidazo[2,1-b][1,3,4]thiadiazole-5-carbonitrile
CID 82219370
6-(3,4-dichlorophenyl)-2-methylimidazo[2,1-b][1,3,4]thiadiazole-5-carbonitrile
CID 94961223
[6-(3,4-dimethylphenyl)-2-propan-2-ylimidazo[2,1-b][1,3,4]thiadiazol-5-yl]methanol
CID 82219553
2-ethyl-6-phenylimidazo[2,1-b][1,3,4]thiadiazole-5-carbonitrile
CID 82219003
6-(4-chlorophenyl)-2-ethylimidazo[2,1-b][1,3,4]thiadiazole-5-carbonitrile
CID 82219051
2-cyclopropyl-6-(4-fluoro-3-methylphenyl)imidazo[2,1-b][1,3,4]thiadiazole-5-carbonitrile
CID 82219460
6-(3,4-difluorophenyl)-2-propylimidazo[2,1-b][1,3,4]thiadiazole-5-carbonitrile
CID 82219518
6-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylimidazo[2,1-b][1,3,4]thiadiazole-5-carbonitrile
CID 94961415
6-(4-fluorophenyl)-2-pentan-3-ylimidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde
CID 39197889

Frequently Asked Questions

What is the IUPAC name of 6-(3,4-dimethylphenyl)-2-pentan-3-ylimidazo[2,1-b][1,3,4]thiadiazole-5-carbonitrile?
The IUPAC name of 6-(3,4-dimethylphenyl)-2-pentan-3-ylimidazo[2,1-b][1,3,4]thiadiazole-5-carbonitrile (CID 82219031) is 6-(3,4-dimethylphenyl)-2-pentan-3-ylimidazo[2,1-b][1,3,4]thiadiazole-5-carbonitrile.
What is the SMILES notation for 6-(3,4-dimethylphenyl)-2-pentan-3-ylimidazo[2,1-b][1,3,4]thiadiazole-5-carbonitrile?
The canonical SMILES for 6-(3,4-dimethylphenyl)-2-pentan-3-ylimidazo[2,1-b][1,3,4]thiadiazole-5-carbonitrile is CCC(CC)c1nn2c(C#N)c(-c3ccc(C)c(C)c3)nc2s1.
What is the InChIKey of 6-(3,4-dimethylphenyl)-2-pentan-3-ylimidazo[2,1-b][1,3,4]thiadiazole-5-carbonitrile?
The InChIKey is VJZXYDBMWFJUMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4S/c1-5-13(6-2)17-21-22-15(10-19)16(20-18(22)23-17)14-8-7-11(3)12(4)9-14/h7-9,13H,5-6H2,1-4H3.
What are the key properties of 6-(3,4-dimethylphenyl)-2-pentan-3-ylimidazo[2,1-b][1,3,4]thiadiazole-5-carbonitrile?
6-(3,4-dimethylphenyl)-2-pentan-3-ylimidazo[2,1-b][1,3,4]thiadiazole-5-carbonitrile has a molecular weight of 324.45 g/mol, XLogP of 4.85, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,4-dimethylphenyl)-2-pentan-3-ylimidazo[2,1-b][1,3,4]thiadiazole-5-carbonitrile is sourced from PubChem (CID 82219031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).