6-(3,4-dimethoxyphenyl)-N-(oxan-4-yl)imidazo[2,1-b][1,3,4]thiadiazol-2-amine

C17H20N4O3S — CID 67336601

IUPAC6-(3,4-dimethoxyphenyl)-N-(oxan-4-yl)imidazo[2,1-b][1,3,4]thiadiazol-2-amine
SMILESCOc1ccc(-c2cn3nc(NC4CCOCC4)sc3n2)cc1OC
InChIInChI=1S/C17H20N4O3S/c1-22-14-4-3-11(9-15(14)23-2)13-10-21-17(19-13)25-16(20-21)18-12-5-7-24-8-6-12/h3-4,9-10,12H,5-8H2,1-2H3,(H,18,20)
InChIKeyKZCCUVLFTGEGTH-UHFFFAOYSA-N
MW360.44 g/mol
LogP3.07
Rot. Bonds5

About 6-(3,4-dimethoxyphenyl)-N-(oxan-4-yl)imidazo[2,1-b][1,3,4]thiadiazol-2-amine

6-(3,4-dimethoxyphenyl)-N-(oxan-4-yl)imidazo[2,1-b][1,3,4]thiadiazol-2-amine (PubChem CID 67336601) has the molecular formula C17H20N4O3S and a molecular weight of 360.44 g/mol. Its IUPAC name is 6-(3,4-dimethoxyphenyl)-N-(oxan-4-yl)imidazo[2,1-b][1,3,4]thiadiazol-2-amine.

Molecular Properties

Compound Name6-(3,4-dimethoxyphenyl)-N-(oxan-4-yl)imidazo[2,1-b][1,3,4]thiadiazol-2-amine
PubChem CID67336601
Molecular FormulaC17H20N4O3S
Molecular Weight360.44 g/mol
Exact Mass360.13
IUPAC Name6-(3,4-dimethoxyphenyl)-N-(oxan-4-yl)imidazo[2,1-b][1,3,4]thiadiazol-2-amine
SMILESCOc1ccc(-c2cn3nc(NC4CCOCC4)sc3n2)cc1OC
InChIInChI=1S/C17H20N4O3S/c1-22-14-4-3-11(9-15(14)23-2)13-10-21-17(19-13)25-16(20-21)18-12-5-7-24-8-6-12/h3-4,9-10,12H,5-8H2,1-2H3,(H,18,20)
InChIKeyKZCCUVLFTGEGTH-UHFFFAOYSA-N
XLogP3.07
TPSA69.91 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.44
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-(3,4-dimethoxyphenyl)-N-(oxan-4-yl)imidazo[2,1-b][1,3,4]thiadiazol-2-amine?
The IUPAC name of 6-(3,4-dimethoxyphenyl)-N-(oxan-4-yl)imidazo[2,1-b][1,3,4]thiadiazol-2-amine (CID 67336601) is 6-(3,4-dimethoxyphenyl)-N-(oxan-4-yl)imidazo[2,1-b][1,3,4]thiadiazol-2-amine.
What is the SMILES notation for 6-(3,4-dimethoxyphenyl)-N-(oxan-4-yl)imidazo[2,1-b][1,3,4]thiadiazol-2-amine?
The canonical SMILES for 6-(3,4-dimethoxyphenyl)-N-(oxan-4-yl)imidazo[2,1-b][1,3,4]thiadiazol-2-amine is COc1ccc(-c2cn3nc(NC4CCOCC4)sc3n2)cc1OC.
What is the InChIKey of 6-(3,4-dimethoxyphenyl)-N-(oxan-4-yl)imidazo[2,1-b][1,3,4]thiadiazol-2-amine?
The InChIKey is KZCCUVLFTGEGTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O3S/c1-22-14-4-3-11(9-15(14)23-2)13-10-21-17(19-13)25-16(20-21)18-12-5-7-24-8-6-12/h3-4,9-10,12H,5-8H2,1-2H3,(H,18,20).
What are the key properties of 6-(3,4-dimethoxyphenyl)-N-(oxan-4-yl)imidazo[2,1-b][1,3,4]thiadiazol-2-amine?
6-(3,4-dimethoxyphenyl)-N-(oxan-4-yl)imidazo[2,1-b][1,3,4]thiadiazol-2-amine has a molecular weight of 360.44 g/mol, XLogP of 3.07, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,4-dimethoxyphenyl)-N-(oxan-4-yl)imidazo[2,1-b][1,3,4]thiadiazol-2-amine is sourced from PubChem (CID 67336601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).