[4-(1,3-benzodioxol-5-yloxymethyl)-1,3-thiazol-2-yl]methanamine

C12H12N2O3S — CID 62450878

IUPAC[4-(1,3-benzodioxol-5-yloxymethyl)-1,3-thiazol-2-yl]methanamine
SMILESNCc1nc(COc2ccc3c(c2)OCO3)cs1
InChIInChI=1S/C12H12N2O3S/c13-4-12-14-8(6-18-12)5-15-9-1-2-10-11(3-9)17-7-16-10/h1-3,6H,4-5,7,13H2
InChIKeyMQDMGPRNCJOBIG-UHFFFAOYSA-N
MW264.31 g/mol
LogP1.91
Rot. Bonds4

About [4-(1,3-benzodioxol-5-yloxymethyl)-1,3-thiazol-2-yl]methanamine

[4-(1,3-benzodioxol-5-yloxymethyl)-1,3-thiazol-2-yl]methanamine (PubChem CID 62450878) has the molecular formula C12H12N2O3S and a molecular weight of 264.31 g/mol. Its IUPAC name is [4-(1,3-benzodioxol-5-yloxymethyl)-1,3-thiazol-2-yl]methanamine.

Molecular Properties

Compound Name[4-(1,3-benzodioxol-5-yloxymethyl)-1,3-thiazol-2-yl]methanamine
PubChem CID62450878
Molecular FormulaC12H12N2O3S
Molecular Weight264.31 g/mol
Exact Mass264.06
IUPAC Name[4-(1,3-benzodioxol-5-yloxymethyl)-1,3-thiazol-2-yl]methanamine
SMILESNCc1nc(COc2ccc3c(c2)OCO3)cs1
InChIInChI=1S/C12H12N2O3S/c13-4-12-14-8(6-18-12)5-15-9-1-2-10-11(3-9)17-7-16-10/h1-3,6H,4-5,7,13H2
InChIKeyMQDMGPRNCJOBIG-UHFFFAOYSA-N
XLogP1.91
TPSA66.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.31
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [4-(1,3-benzodioxol-5-yloxymethyl)-1,3-thiazol-2-yl]methanamine 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 [4-(1,3-benzodioxol-5-yloxymethyl)-1,3-thiazol-2-yl]methanamine?
The IUPAC name of [4-(1,3-benzodioxol-5-yloxymethyl)-1,3-thiazol-2-yl]methanamine (CID 62450878) is [4-(1,3-benzodioxol-5-yloxymethyl)-1,3-thiazol-2-yl]methanamine.
What is the SMILES notation for [4-(1,3-benzodioxol-5-yloxymethyl)-1,3-thiazol-2-yl]methanamine?
The canonical SMILES for [4-(1,3-benzodioxol-5-yloxymethyl)-1,3-thiazol-2-yl]methanamine is NCc1nc(COc2ccc3c(c2)OCO3)cs1.
What is the InChIKey of [4-(1,3-benzodioxol-5-yloxymethyl)-1,3-thiazol-2-yl]methanamine?
The InChIKey is MQDMGPRNCJOBIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O3S/c13-4-12-14-8(6-18-12)5-15-9-1-2-10-11(3-9)17-7-16-10/h1-3,6H,4-5,7,13H2.
What are the key properties of [4-(1,3-benzodioxol-5-yloxymethyl)-1,3-thiazol-2-yl]methanamine?
[4-(1,3-benzodioxol-5-yloxymethyl)-1,3-thiazol-2-yl]methanamine has a molecular weight of 264.31 g/mol, XLogP of 1.91, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,3-benzodioxol-5-yloxymethyl)-1,3-thiazol-2-yl]methanamine is sourced from PubChem (CID 62450878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).