5-(1,3-benzodioxol-5-ylmethyl)-4-methyl-1,3-thiazol-2-amine

C12H12N2O2S — CID 2389945

IUPAC5-(1,3-benzodioxol-5-ylmethyl)-4-methyl-1,3-thiazol-2-amine
SMILESCc1nc(N)sc1Cc1ccc2c(c1)OCO2
InChIInChI=1S/C12H12N2O2S/c1-7-11(17-12(13)14-7)5-8-2-3-9-10(4-8)16-6-15-9/h2-4H,5-6H2,1H3,(H2,13,14)
InChIKeyBUUMKDSKHIODBE-UHFFFAOYSA-N
MW248.31 g/mol
LogP2.35
Rot. Bonds2

About 5-(1,3-benzodioxol-5-ylmethyl)-4-methyl-1,3-thiazol-2-amine

5-(1,3-benzodioxol-5-ylmethyl)-4-methyl-1,3-thiazol-2-amine (PubChem CID 2389945) has the molecular formula C12H12N2O2S and a molecular weight of 248.31 g/mol. Its IUPAC name is 5-(1,3-benzodioxol-5-ylmethyl)-4-methyl-1,3-thiazol-2-amine.

Molecular Properties

Compound Name5-(1,3-benzodioxol-5-ylmethyl)-4-methyl-1,3-thiazol-2-amine
PubChem CID2389945
Molecular FormulaC12H12N2O2S
Molecular Weight248.31 g/mol
Exact Mass248.06
IUPAC Name5-(1,3-benzodioxol-5-ylmethyl)-4-methyl-1,3-thiazol-2-amine
SMILESCc1nc(N)sc1Cc1ccc2c(c1)OCO2
InChIInChI=1S/C12H12N2O2S/c1-7-11(17-12(13)14-7)5-8-2-3-9-10(4-8)16-6-15-9/h2-4H,5-6H2,1H3,(H2,13,14)
InChIKeyBUUMKDSKHIODBE-UHFFFAOYSA-N
XLogP2.35
TPSA57.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.31
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 5-(1,3-benzodioxol-5-ylmethyl)-4-methyl-1,3-thiazol-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzodioxol-5-ylmethyl)-4-methyl-1,3-thiazol-2-amine?
The IUPAC name of 5-(1,3-benzodioxol-5-ylmethyl)-4-methyl-1,3-thiazol-2-amine (CID 2389945) is 5-(1,3-benzodioxol-5-ylmethyl)-4-methyl-1,3-thiazol-2-amine.
What is the SMILES notation for 5-(1,3-benzodioxol-5-ylmethyl)-4-methyl-1,3-thiazol-2-amine?
The canonical SMILES for 5-(1,3-benzodioxol-5-ylmethyl)-4-methyl-1,3-thiazol-2-amine is Cc1nc(N)sc1Cc1ccc2c(c1)OCO2.
What is the InChIKey of 5-(1,3-benzodioxol-5-ylmethyl)-4-methyl-1,3-thiazol-2-amine?
The InChIKey is BUUMKDSKHIODBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O2S/c1-7-11(17-12(13)14-7)5-8-2-3-9-10(4-8)16-6-15-9/h2-4H,5-6H2,1H3,(H2,13,14).
What are the key properties of 5-(1,3-benzodioxol-5-ylmethyl)-4-methyl-1,3-thiazol-2-amine?
5-(1,3-benzodioxol-5-ylmethyl)-4-methyl-1,3-thiazol-2-amine has a molecular weight of 248.31 g/mol, XLogP of 2.35, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-benzodioxol-5-ylmethyl)-4-methyl-1,3-thiazol-2-amine is sourced from PubChem (CID 2389945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).