[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

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Related Compounds

4-(1,3-benzodioxol-5-yloxymethyl)-2-(furan-2-yl)-1,3-thiazole
CID 5303616
[4-[(3,4-dichlorophenoxy)methyl]-1,3-thiazol-2-yl]methanamine
CID 62484343
[4-[(4-bromo-3-methylphenoxy)methyl]-1,3-thiazol-2-yl]methanamine
CID 83134833
4-(1,3-benzodioxol-5-yloxymethyl)-2H-triazole
CID 175991136
[4-[(4-propylphenoxy)methyl]-1,3-thiazol-2-yl]methanamine
CID 62548421
6-[(2-ethyl-1,3-thiazol-4-yl)methoxy]-1-benzofuran-3-one
CID 60771964
7-(1,3-benzodioxol-5-yloxymethyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 42885339
5-(1,3-benzodioxol-5-yloxymethyl)-3-thiophen-2-yl-1,2,4-oxadiazole
CID 9137704
2-(1,3-benzodioxol-5-yloxymethyl)-N-(pyridin-2-ylmethyl)-1,3-thiazole-4-carboxamide
CID 42835481
[4-[[4-(2-methylbutan-2-yl)phenoxy]methyl]-1,3-thiazol-2-yl]methanamine
CID 62452340
N-[(2-amino-1,3-thiazol-4-yl)methyl]-2-(1,3-benzodioxol-5-yloxymethyl)-1,3-oxazole-4-carboxamide
CID 56702227
1-(1,3-benzodioxol-5-yloxy)propan-2-amine
CID 21474843

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).