[3-(1,3-benzodioxol-5-yl)imidazo[5,1-b][1,3]thiazol-5-yl]methanamine

C13H11N3O2S — CID 96669022

IUPAC[3-(1,3-benzodioxol-5-yl)imidazo[5,1-b][1,3]thiazol-5-yl]methanamine
SMILESNCc1ncc2scc(-c3ccc4c(c3)OCO4)n12
InChIInChI=1S/C13H11N3O2S/c14-4-12-15-5-13-16(12)9(6-19-13)8-1-2-10-11(3-8)18-7-17-10/h1-3,5-6H,4,7,14H2
InChIKeyRYENACPILHSUCR-UHFFFAOYSA-N
MW273.32 g/mol
LogP2.25
Rot. Bonds2

About [3-(1,3-benzodioxol-5-yl)imidazo[5,1-b][1,3]thiazol-5-yl]methanamine

[3-(1,3-benzodioxol-5-yl)imidazo[5,1-b][1,3]thiazol-5-yl]methanamine (PubChem CID 96669022) has the molecular formula C13H11N3O2S and a molecular weight of 273.32 g/mol. Its IUPAC name is [3-(1,3-benzodioxol-5-yl)imidazo[5,1-b][1,3]thiazol-5-yl]methanamine.

Molecular Properties

Compound Name[3-(1,3-benzodioxol-5-yl)imidazo[5,1-b][1,3]thiazol-5-yl]methanamine
PubChem CID96669022
Molecular FormulaC13H11N3O2S
Molecular Weight273.32 g/mol
Exact Mass273.06
IUPAC Name[3-(1,3-benzodioxol-5-yl)imidazo[5,1-b][1,3]thiazol-5-yl]methanamine
SMILESNCc1ncc2scc(-c3ccc4c(c3)OCO4)n12
InChIInChI=1S/C13H11N3O2S/c14-4-12-15-5-13-16(12)9(6-19-13)8-1-2-10-11(3-8)18-7-17-10/h1-3,5-6H,4,7,14H2
InChIKeyRYENACPILHSUCR-UHFFFAOYSA-N
XLogP2.25
TPSA61.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.32
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[6-(1,3-benzodioxol-5-yl)-3-pyridinyl]methanamine
CID 83918221
5-(1,3-benzodioxol-5-yl)pyrimidin-2-amine
CID 122200432
[4-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]phenyl]methanamine
CID 39197619
2-[5-(1,3-benzodioxol-5-yl)-1-methylpyrazol-3-yl]ethanamine
CID 82478930
3-(1,3-benzodioxol-5-yl)-6-pyridin-4-ylimidazo[1,2-b]pyridazine
CID 146315974
3-(4-aminophenyl)-7-(1,3-benzodioxol-5-yl)thieno[3,2-c]pyridin-4-amine
CID 18450714
1-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]-N-methylmethanamine
CID 61280300
3-(1,3-benzodioxol-5-yl)-6-thiophen-2-ylimidazo[2,1-b][1,3]thiazole-5-carbaldehyde
CID 39198778
2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]propan-1-amine
CID 62651876
6-(1,3-benzodioxol-5-yl)pyridin-3-amine
CID 82394049
N-(1-aminopropan-2-yl)-2-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]-N-methylacetamide
CID 119584696
3-(1,3-benzodioxol-5-ylmethylsulfanyl)-5-(3,4-difluorophenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazole
CID 71539671

Frequently Asked Questions

What is the IUPAC name of [3-(1,3-benzodioxol-5-yl)imidazo[5,1-b][1,3]thiazol-5-yl]methanamine?
The IUPAC name of [3-(1,3-benzodioxol-5-yl)imidazo[5,1-b][1,3]thiazol-5-yl]methanamine (CID 96669022) is [3-(1,3-benzodioxol-5-yl)imidazo[5,1-b][1,3]thiazol-5-yl]methanamine.
What is the SMILES notation for [3-(1,3-benzodioxol-5-yl)imidazo[5,1-b][1,3]thiazol-5-yl]methanamine?
The canonical SMILES for [3-(1,3-benzodioxol-5-yl)imidazo[5,1-b][1,3]thiazol-5-yl]methanamine is NCc1ncc2scc(-c3ccc4c(c3)OCO4)n12.
What is the InChIKey of [3-(1,3-benzodioxol-5-yl)imidazo[5,1-b][1,3]thiazol-5-yl]methanamine?
The InChIKey is RYENACPILHSUCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3O2S/c14-4-12-15-5-13-16(12)9(6-19-13)8-1-2-10-11(3-8)18-7-17-10/h1-3,5-6H,4,7,14H2.
What are the key properties of [3-(1,3-benzodioxol-5-yl)imidazo[5,1-b][1,3]thiazol-5-yl]methanamine?
[3-(1,3-benzodioxol-5-yl)imidazo[5,1-b][1,3]thiazol-5-yl]methanamine has a molecular weight of 273.32 g/mol, XLogP of 2.25, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1,3-benzodioxol-5-yl)imidazo[5,1-b][1,3]thiazol-5-yl]methanamine is sourced from PubChem (CID 96669022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).