2-cyclopropyl-6-(2,3-dihydro-1,4-benzodioxin-6-yl)imidazo[2,1-b][1,3,4]thiadiazole-5-carbonitrile

C16H12N4O2S — CID 82219083

IUPAC2-cyclopropyl-6-(2,3-dihydro-1,4-benzodioxin-6-yl)imidazo[2,1-b][1,3,4]thiadiazole-5-carbonitrile
SMILESN#Cc1c(-c2ccc3c(c2)OCCO3)nc2sc(C3CC3)nn12
InChIInChI=1S/C16H12N4O2S/c17-8-11-14(10-3-4-12-13(7-10)22-6-5-21-12)18-16-20(11)19-15(23-16)9-1-2-9/h3-4,7,9H,1-2,5-6H2
InChIKeyXTQAVRULYAYWNH-UHFFFAOYSA-N
MW324.37 g/mol
LogP2.98
Rot. Bonds2

About 2-cyclopropyl-6-(2,3-dihydro-1,4-benzodioxin-6-yl)imidazo[2,1-b][1,3,4]thiadiazole-5-carbonitrile

2-cyclopropyl-6-(2,3-dihydro-1,4-benzodioxin-6-yl)imidazo[2,1-b][1,3,4]thiadiazole-5-carbonitrile (PubChem CID 82219083) has the molecular formula C16H12N4O2S and a molecular weight of 324.37 g/mol. Its IUPAC name is 2-cyclopropyl-6-(2,3-dihydro-1,4-benzodioxin-6-yl)imidazo[2,1-b][1,3,4]thiadiazole-5-carbonitrile.

Molecular Properties

Compound Name2-cyclopropyl-6-(2,3-dihydro-1,4-benzodioxin-6-yl)imidazo[2,1-b][1,3,4]thiadiazole-5-carbonitrile
PubChem CID82219083
Molecular FormulaC16H12N4O2S
Molecular Weight324.37 g/mol
Exact Mass324.07
IUPAC Name2-cyclopropyl-6-(2,3-dihydro-1,4-benzodioxin-6-yl)imidazo[2,1-b][1,3,4]thiadiazole-5-carbonitrile
SMILESN#Cc1c(-c2ccc3c(c2)OCCO3)nc2sc(C3CC3)nn12
InChIInChI=1S/C16H12N4O2S/c17-8-11-14(10-3-4-12-13(7-10)22-6-5-21-12)18-16-20(11)19-15(23-16)9-1-2-9/h3-4,7,9H,1-2,5-6H2
InChIKeyXTQAVRULYAYWNH-UHFFFAOYSA-N
XLogP2.98
TPSA72.44 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.37
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

6-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylimidazo[2,1-b][1,3,4]thiadiazole-5-carbonitrile
CID 94961415
2-cyclopropyl-6-(4-fluoro-3-methylphenyl)imidazo[2,1-b][1,3,4]thiadiazole-5-carbonitrile
CID 82219460
6-(3,4-dichlorophenyl)-2-methylimidazo[2,1-b][1,3,4]thiadiazole-5-carbonitrile
CID 94961223
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-fluorobenzonitrile
CID 162515176
2-(1,3-benzodioxol-5-yl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-3-carbonitrile
CID 116854104
2-cyclopropyl-6-(4-methylphenyl)imidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde
CID 39197951
6-(2,3-dihydro-1,4-benzodioxin-6-yl)imidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde
CID 39198113
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methylimidazo[1,2-a]pyridine-6-carbonitrile
CID 82060365
3-bromo-5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carbonitrile
CID 117002046
6-(4-fluoro-3-methylphenyl)-2-propylimidazo[2,1-b][1,3,4]thiadiazole-5-carbonitrile
CID 82219457
5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-pyrimidin-2-ylpyrazole-3-carbonitrile
CID 39434702
N-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide
CID 42597961

Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-6-(2,3-dihydro-1,4-benzodioxin-6-yl)imidazo[2,1-b][1,3,4]thiadiazole-5-carbonitrile?
The IUPAC name of 2-cyclopropyl-6-(2,3-dihydro-1,4-benzodioxin-6-yl)imidazo[2,1-b][1,3,4]thiadiazole-5-carbonitrile (CID 82219083) is 2-cyclopropyl-6-(2,3-dihydro-1,4-benzodioxin-6-yl)imidazo[2,1-b][1,3,4]thiadiazole-5-carbonitrile.
What is the SMILES notation for 2-cyclopropyl-6-(2,3-dihydro-1,4-benzodioxin-6-yl)imidazo[2,1-b][1,3,4]thiadiazole-5-carbonitrile?
The canonical SMILES for 2-cyclopropyl-6-(2,3-dihydro-1,4-benzodioxin-6-yl)imidazo[2,1-b][1,3,4]thiadiazole-5-carbonitrile is N#Cc1c(-c2ccc3c(c2)OCCO3)nc2sc(C3CC3)nn12.
What is the InChIKey of 2-cyclopropyl-6-(2,3-dihydro-1,4-benzodioxin-6-yl)imidazo[2,1-b][1,3,4]thiadiazole-5-carbonitrile?
The InChIKey is XTQAVRULYAYWNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N4O2S/c17-8-11-14(10-3-4-12-13(7-10)22-6-5-21-12)18-16-20(11)19-15(23-16)9-1-2-9/h3-4,7,9H,1-2,5-6H2.
What are the key properties of 2-cyclopropyl-6-(2,3-dihydro-1,4-benzodioxin-6-yl)imidazo[2,1-b][1,3,4]thiadiazole-5-carbonitrile?
2-cyclopropyl-6-(2,3-dihydro-1,4-benzodioxin-6-yl)imidazo[2,1-b][1,3,4]thiadiazole-5-carbonitrile has a molecular weight of 324.37 g/mol, XLogP of 2.98, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-6-(2,3-dihydro-1,4-benzodioxin-6-yl)imidazo[2,1-b][1,3,4]thiadiazole-5-carbonitrile is sourced from PubChem (CID 82219083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).