1-(1,3-benzodioxol-5-yl)-N-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]methanamine

C14H16N2O2S — CID 79016741

IUPAC1-(1,3-benzodioxol-5-yl)-N-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]methanamine
SMILESCc1nc(CNCc2ccc3c(c2)OCO3)sc1C
InChIInChI=1S/C14H16N2O2S/c1-9-10(2)19-14(16-9)7-15-6-11-3-4-12-13(5-11)18-8-17-12/h3-5,15H,6-8H2,1-2H3
InChIKeyXSDZHLMULIRKQK-UHFFFAOYSA-N
MW276.36 g/mol
LogP2.78
Rot. Bonds4

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

1-(1,3-benzodioxol-5-yl)-N-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]methanamine (PubChem CID 79016741) has the molecular formula C14H16N2O2S and a molecular weight of 276.36 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-N-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]methanamine.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-N-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]methanamine
PubChem CID79016741
Molecular FormulaC14H16N2O2S
Molecular Weight276.36 g/mol
Exact Mass276.09
IUPAC Name1-(1,3-benzodioxol-5-yl)-N-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]methanamine
SMILESCc1nc(CNCc2ccc3c(c2)OCO3)sc1C
InChIInChI=1S/C14H16N2O2S/c1-9-10(2)19-14(16-9)7-15-6-11-3-4-12-13(5-11)18-8-17-12/h3-5,15H,6-8H2,1-2H3
InChIKeyXSDZHLMULIRKQK-UHFFFAOYSA-N
XLogP2.78
TPSA43.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.36
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-1-(4-ethylphenyl)methanamine;hydrobromide
CID 75531515
1-(1,3-benzodioxol-5-yl)-N-[(3-bromo-4-methylphenyl)methyl]methanamine
CID 115875869
4-[(1,3-benzodioxol-5-ylmethylamino)methyl]-2,6-dimethylphenol
CID 28831979
1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-3-ethylguanidine;hydroiodide
CID 111776095
1-(1,3-benzodioxol-5-yl)-N-[(5-bromothiophen-2-yl)methyl]methanamine
CID 28650039
N-(1,3-benzodioxol-5-ylmethyl)-1-(4-methylsulfanylphenyl)methanamine
CID 738604
N-[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]-1,3-benzodioxole-5-sulfonamide
CID 110739533
N-(1,3-benzodioxol-5-ylmethyl)-1-(2,5-dimethyl-1,3-thiazol-4-yl)ethanamine
CID 43202763
1-(1,3-benzodioxol-5-yl)-N-[(3,5-dimethoxyphenyl)methyl]methanamine
CID 775446
1-(1,3-benzodioxol-5-yl)-N-(quinoxalin-6-ylmethyl)methanamine
CID 45106893
1-(1,3-benzodioxol-5-yl)-N-[(2-methylsulfanylpyrimidin-5-yl)methyl]methanamine
CID 102535994
1-(1,3-benzodioxol-5-yl)-N-[[5-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]methyl]methanamine
CID 53271868

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-N-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]methanamine?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-N-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]methanamine (CID 79016741) is 1-(1,3-benzodioxol-5-yl)-N-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]methanamine.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-N-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]methanamine?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-N-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]methanamine is Cc1nc(CNCc2ccc3c(c2)OCO3)sc1C.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-N-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]methanamine?
The InChIKey is XSDZHLMULIRKQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O2S/c1-9-10(2)19-14(16-9)7-15-6-11-3-4-12-13(5-11)18-8-17-12/h3-5,15H,6-8H2,1-2H3.
What are the key properties of 1-(1,3-benzodioxol-5-yl)-N-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]methanamine?
1-(1,3-benzodioxol-5-yl)-N-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]methanamine has a molecular weight of 276.36 g/mol, XLogP of 2.78, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-N-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]methanamine is sourced from PubChem (CID 79016741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).