[6-(1,3-thiazol-5-ylmethoxy)-1,3-benzodioxol-5-yl]methanamine

C12H12N2O3S — CID 112640370

IUPAC[6-(1,3-thiazol-5-ylmethoxy)-1,3-benzodioxol-5-yl]methanamine
SMILESNCc1cc2c(cc1OCc1cncs1)OCO2
InChIInChI=1S/C12H12N2O3S/c13-3-8-1-11-12(17-7-16-11)2-10(8)15-5-9-4-14-6-18-9/h1-2,4,6H,3,5,7,13H2
InChIKeyCNUQCMCMWQQIPZ-UHFFFAOYSA-N
MW264.31 g/mol
LogP1.91
Rot. Bonds4

About [6-(1,3-thiazol-5-ylmethoxy)-1,3-benzodioxol-5-yl]methanamine

[6-(1,3-thiazol-5-ylmethoxy)-1,3-benzodioxol-5-yl]methanamine (PubChem CID 112640370) has the molecular formula C12H12N2O3S and a molecular weight of 264.31 g/mol. Its IUPAC name is [6-(1,3-thiazol-5-ylmethoxy)-1,3-benzodioxol-5-yl]methanamine.

Molecular Properties

Compound Name[6-(1,3-thiazol-5-ylmethoxy)-1,3-benzodioxol-5-yl]methanamine
PubChem CID112640370
Molecular FormulaC12H12N2O3S
Molecular Weight264.31 g/mol
Exact Mass264.06
IUPAC Name[6-(1,3-thiazol-5-ylmethoxy)-1,3-benzodioxol-5-yl]methanamine
SMILESNCc1cc2c(cc1OCc1cncs1)OCO2
InChIInChI=1S/C12H12N2O3S/c13-3-8-1-11-12(17-7-16-11)2-10(8)15-5-9-4-14-6-18-9/h1-2,4,6H,3,5,7,13H2
InChIKeyCNUQCMCMWQQIPZ-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

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Frequently Asked Questions

What is the IUPAC name of [6-(1,3-thiazol-5-ylmethoxy)-1,3-benzodioxol-5-yl]methanamine?
The IUPAC name of [6-(1,3-thiazol-5-ylmethoxy)-1,3-benzodioxol-5-yl]methanamine (CID 112640370) is [6-(1,3-thiazol-5-ylmethoxy)-1,3-benzodioxol-5-yl]methanamine.
What is the SMILES notation for [6-(1,3-thiazol-5-ylmethoxy)-1,3-benzodioxol-5-yl]methanamine?
The canonical SMILES for [6-(1,3-thiazol-5-ylmethoxy)-1,3-benzodioxol-5-yl]methanamine is NCc1cc2c(cc1OCc1cncs1)OCO2.
What is the InChIKey of [6-(1,3-thiazol-5-ylmethoxy)-1,3-benzodioxol-5-yl]methanamine?
The InChIKey is CNUQCMCMWQQIPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O3S/c13-3-8-1-11-12(17-7-16-11)2-10(8)15-5-9-4-14-6-18-9/h1-2,4,6H,3,5,7,13H2.
What are the key properties of [6-(1,3-thiazol-5-ylmethoxy)-1,3-benzodioxol-5-yl]methanamine?
[6-(1,3-thiazol-5-ylmethoxy)-1,3-benzodioxol-5-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 [6-(1,3-thiazol-5-ylmethoxy)-1,3-benzodioxol-5-yl]methanamine is sourced from PubChem (CID 112640370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).