N-(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl)-6-(4-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-amine

C18H19FN4OS — CID 127470241

IUPACN-(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl)-6-(4-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-amine
SMILESFc1ccc(-c2cn3nc(NC4CCCC5OCCC45)sc3n2)cc1
InChIInChI=1S/C18H19FN4OS/c19-12-6-4-11(5-7-12)15-10-23-18(21-15)25-17(22-23)20-14-2-1-3-16-13(14)8-9-24-16/h4-7,10,13-14,16H,1-3,8-9H2,(H,20,22)
InChIKeyKFXNZQIFVLIOQU-UHFFFAOYSA-N
MW358.44 g/mol
LogP3.97
Rot. Bonds3

About N-(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl)-6-(4-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-amine

N-(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl)-6-(4-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-amine (PubChem CID 127470241) has the molecular formula C18H19FN4OS and a molecular weight of 358.44 g/mol. Its IUPAC name is N-(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl)-6-(4-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-amine.

Molecular Properties

Compound NameN-(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl)-6-(4-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-amine
PubChem CID127470241
Molecular FormulaC18H19FN4OS
Molecular Weight358.44 g/mol
Exact Mass358.13
IUPAC NameN-(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl)-6-(4-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-amine
SMILESFc1ccc(-c2cn3nc(NC4CCCC5OCCC45)sc3n2)cc1
InChIInChI=1S/C18H19FN4OS/c19-12-6-4-11(5-7-12)15-10-23-18(21-15)25-17(22-23)20-14-2-1-3-16-13(14)8-9-24-16/h4-7,10,13-14,16H,1-3,8-9H2,(H,20,22)
InChIKeyKFXNZQIFVLIOQU-UHFFFAOYSA-N
XLogP3.97
TPSA51.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.44
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl)-6-(4-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-amine with MolForge

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Related Compounds

[6-(4-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]hydrazine
CID 60919771
trans-(1S,2S)-2-[[6-(4-chlorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]amino]cyclohexan-1-ol
CID 133495361
6-(4-fluorophenyl)-N-[2-(oxolan-2-ylmethoxy)ethyl]imidazo[2,1-b][1,3,4]thiadiazol-2-amine
CID 133314966
6-(4-fluorophenyl)-N-(2-morpholin-2-ylethyl)imidazo[2,1-b][1,3,4]thiadiazol-2-amine
CID 167959752
4-[2-(cyclohexylamino)imidazo[2,1-b][1,3,4]thiadiazol-6-yl]phenol
CID 67221140
1-[[[6-(4-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]amino]methyl]cyclobutan-1-ol
CID 133329855
6-(4-chlorophenyl)-N-(6-oxaspiro[4.5]decan-9-yl)imidazo[2,1-b][1,3,4]thiadiazol-2-amine
CID 133494862
4-[[6-(3-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]amino]cyclohexan-1-ol
CID 67221061
6-(4-fluorophenyl)-N-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]imidazo[2,1-b][1,3,4]thiadiazol-2-amine
CID 133486913
N-(4-fluorophenyl)-1-[6-(4-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperidin-4-amine
CID 133272090
2-[2-[(6-pyridin-3-ylimidazo[2,1-b][1,3,4]thiadiazol-2-yl)amino]cyclopentyl]ethanol
CID 133496512
6-(3,4-dimethoxyphenyl)-N-(oxan-4-yl)imidazo[2,1-b][1,3,4]thiadiazol-2-amine
CID 67336601

Frequently Asked Questions

What is the IUPAC name of N-(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl)-6-(4-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-amine?
The IUPAC name of N-(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl)-6-(4-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-amine (CID 127470241) is N-(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl)-6-(4-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-amine.
What is the SMILES notation for N-(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl)-6-(4-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-amine?
The canonical SMILES for N-(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl)-6-(4-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-amine is Fc1ccc(-c2cn3nc(NC4CCCC5OCCC45)sc3n2)cc1.
What is the InChIKey of N-(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl)-6-(4-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-amine?
The InChIKey is KFXNZQIFVLIOQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FN4OS/c19-12-6-4-11(5-7-12)15-10-23-18(21-15)25-17(22-23)20-14-2-1-3-16-13(14)8-9-24-16/h4-7,10,13-14,16H,1-3,8-9H2,(H,20,22).
What are the key properties of N-(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl)-6-(4-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-amine?
N-(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl)-6-(4-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-amine has a molecular weight of 358.44 g/mol, XLogP of 3.97, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl)-6-(4-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-amine is sourced from PubChem (CID 127470241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).