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

C20H20N2O2S — CID 119114147

IUPACN-[[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methyl]-1-(2-methylphenyl)ethanamine
SMILESCc1ccccc1C(C)NCc1csc(-c2ccc3c(c2)OCO3)n1
InChIInChI=1S/C20H20N2O2S/c1-13-5-3-4-6-17(13)14(2)21-10-16-11-25-20(22-16)15-7-8-18-19(9-15)24-12-23-18/h3-9,11,14,21H,10,12H2,1-2H3
InChIKeyHTVYKTDMWTZOFT-UHFFFAOYSA-N
MW352.46 g/mol
LogP4.70
Rot. Bonds5

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

N-[[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methyl]-1-(2-methylphenyl)ethanamine (PubChem CID 119114147) has the molecular formula C20H20N2O2S and a molecular weight of 352.46 g/mol. Its IUPAC name is N-[[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methyl]-1-(2-methylphenyl)ethanamine.

Molecular Properties

Compound NameN-[[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methyl]-1-(2-methylphenyl)ethanamine
PubChem CID119114147
Molecular FormulaC20H20N2O2S
Molecular Weight352.46 g/mol
Exact Mass352.12
IUPAC NameN-[[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methyl]-1-(2-methylphenyl)ethanamine
SMILESCc1ccccc1C(C)NCc1csc(-c2ccc3c(c2)OCO3)n1
InChIInChI=1S/C20H20N2O2S/c1-13-5-3-4-6-17(13)14(2)21-10-16-11-25-20(22-16)15-7-8-18-19(9-15)24-12-23-18/h3-9,11,14,21H,10,12H2,1-2H3
InChIKeyHTVYKTDMWTZOFT-UHFFFAOYSA-N
XLogP4.70
TPSA43.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.46
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methylamino]-2-methylbutan-1-ol
CID 111448609
1-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]-N-methylmethanamine
CID 61280300
(3R)-3-[[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methylamino]-4-methylpentan-1-ol
CID 97318460
1-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]-N-ethylethanamine
CID 64542685
(1S)-N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-1-(2-methylphenyl)ethanamine
CID 30615838
N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1-(2-methylphenyl)ethanamine
CID 115591923
2-[[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methylamino]-1-(4-methylphenyl)ethanol
CID 119114249
N-[[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methyl]-1-(2-methylpropyl)piperidin-4-amine
CID 119114196
1-[[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methylamino]-2-methylpropan-2-ol
CID 119128590
N'-[[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methyl]-1-(furan-2-yl)-N,N-dimethylethane-1,2-diamine
CID 119114148
1-(1,3-benzodioxol-5-yl)-N-[[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methyl]cyclopropan-1-amine
CID 167870971
N-[[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methyl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)ethanamine
CID 119125392

Frequently Asked Questions

What is the IUPAC name of N-[[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methyl]-1-(2-methylphenyl)ethanamine?
The IUPAC name of N-[[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methyl]-1-(2-methylphenyl)ethanamine (CID 119114147) is N-[[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methyl]-1-(2-methylphenyl)ethanamine.
What is the SMILES notation for N-[[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methyl]-1-(2-methylphenyl)ethanamine?
The canonical SMILES for N-[[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methyl]-1-(2-methylphenyl)ethanamine is Cc1ccccc1C(C)NCc1csc(-c2ccc3c(c2)OCO3)n1.
What is the InChIKey of N-[[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methyl]-1-(2-methylphenyl)ethanamine?
The InChIKey is HTVYKTDMWTZOFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O2S/c1-13-5-3-4-6-17(13)14(2)21-10-16-11-25-20(22-16)15-7-8-18-19(9-15)24-12-23-18/h3-9,11,14,21H,10,12H2,1-2H3.
What are the key properties of N-[[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methyl]-1-(2-methylphenyl)ethanamine?
N-[[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methyl]-1-(2-methylphenyl)ethanamine has a molecular weight of 352.46 g/mol, XLogP of 4.70, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methyl]-1-(2-methylphenyl)ethanamine is sourced from PubChem (CID 119114147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).