1-(6-bromo-1,3-benzodioxol-5-yl)-N-(1,3-thiazol-4-ylmethyl)methanamine

C12H11BrN2O2S — CID 62196163

IUPAC1-(6-bromo-1,3-benzodioxol-5-yl)-N-(1,3-thiazol-4-ylmethyl)methanamine
SMILESBrc1cc2c(cc1CNCc1cscn1)OCO2
InChIInChI=1S/C12H11BrN2O2S/c13-10-2-12-11(16-7-17-12)1-8(10)3-14-4-9-5-18-6-15-9/h1-2,5-6,14H,3-4,7H2
InChIKeyYWWHBFQBGVUKKE-UHFFFAOYSA-N
MW327.20 g/mol
LogP2.92
Rot. Bonds4

About 1-(6-bromo-1,3-benzodioxol-5-yl)-N-(1,3-thiazol-4-ylmethyl)methanamine

1-(6-bromo-1,3-benzodioxol-5-yl)-N-(1,3-thiazol-4-ylmethyl)methanamine (PubChem CID 62196163) has the molecular formula C12H11BrN2O2S and a molecular weight of 327.20 g/mol. Its IUPAC name is 1-(6-bromo-1,3-benzodioxol-5-yl)-N-(1,3-thiazol-4-ylmethyl)methanamine.

Molecular Properties

Compound Name1-(6-bromo-1,3-benzodioxol-5-yl)-N-(1,3-thiazol-4-ylmethyl)methanamine
PubChem CID62196163
Molecular FormulaC12H11BrN2O2S
Molecular Weight327.20 g/mol
Exact Mass325.97
IUPAC Name1-(6-bromo-1,3-benzodioxol-5-yl)-N-(1,3-thiazol-4-ylmethyl)methanamine
SMILESBrc1cc2c(cc1CNCc1cscn1)OCO2
InChIInChI=1S/C12H11BrN2O2S/c13-10-2-12-11(16-7-17-12)1-8(10)3-14-4-9-5-18-6-15-9/h1-2,5-6,14H,3-4,7H2
InChIKeyYWWHBFQBGVUKKE-UHFFFAOYSA-N
XLogP2.92
TPSA43.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.20
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(6-bromo-1,3-benzodioxol-5-yl)-N-[(5-methylpyrazin-2-yl)methyl]methanamine
CID 62847893
N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-1-(5-bromothiophen-2-yl)methanamine
CID 60744317
N-methyl-1-[6-(1,3-thiazol-4-ylmethoxy)-1,3-benzodioxol-5-yl]methanamine
CID 55011915
N-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]ethanamine
CID 60685789
N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-2,2-difluoroethanamine
CID 115405665
(6-bromo-1,3-benzodioxol-5-yl)methylhydrazine
CID 16772287
N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-1-(2-methylphenyl)methanamine
CID 60658073
N'-[(6-bromo-1,3-benzodioxol-5-yl)methyl]propane-1,3-diamine
CID 60887613
N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-3-fluoropropan-1-amine
CID 115733052
1-(6-bromo-1,3-benzodioxol-5-yl)-N-[(1,5-dimethylpyrazol-4-yl)methyl]methanamine
CID 103859290
N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-2-methoxyethanamine
CID 43391894
N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-3-methyl-2-propan-2-ylbutan-1-amine
CID 102904498

Frequently Asked Questions

What is the IUPAC name of 1-(6-bromo-1,3-benzodioxol-5-yl)-N-(1,3-thiazol-4-ylmethyl)methanamine?
The IUPAC name of 1-(6-bromo-1,3-benzodioxol-5-yl)-N-(1,3-thiazol-4-ylmethyl)methanamine (CID 62196163) is 1-(6-bromo-1,3-benzodioxol-5-yl)-N-(1,3-thiazol-4-ylmethyl)methanamine.
What is the SMILES notation for 1-(6-bromo-1,3-benzodioxol-5-yl)-N-(1,3-thiazol-4-ylmethyl)methanamine?
The canonical SMILES for 1-(6-bromo-1,3-benzodioxol-5-yl)-N-(1,3-thiazol-4-ylmethyl)methanamine is Brc1cc2c(cc1CNCc1cscn1)OCO2.
What is the InChIKey of 1-(6-bromo-1,3-benzodioxol-5-yl)-N-(1,3-thiazol-4-ylmethyl)methanamine?
The InChIKey is YWWHBFQBGVUKKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrN2O2S/c13-10-2-12-11(16-7-17-12)1-8(10)3-14-4-9-5-18-6-15-9/h1-2,5-6,14H,3-4,7H2.
What are the key properties of 1-(6-bromo-1,3-benzodioxol-5-yl)-N-(1,3-thiazol-4-ylmethyl)methanamine?
1-(6-bromo-1,3-benzodioxol-5-yl)-N-(1,3-thiazol-4-ylmethyl)methanamine has a molecular weight of 327.20 g/mol, XLogP of 2.92, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-bromo-1,3-benzodioxol-5-yl)-N-(1,3-thiazol-4-ylmethyl)methanamine is sourced from PubChem (CID 62196163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).