2-[[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methylamino]-1-(4-methylphenyl)ethanol

C20H20N2O3S — CID 119114249

IUPAC2-[[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methylamino]-1-(4-methylphenyl)ethanol
SMILESCc1ccc(C(O)CNCc2csc(-c3ccc4c(c3)OCO4)n2)cc1
InChIInChI=1S/C20H20N2O3S/c1-13-2-4-14(5-3-13)17(23)10-21-9-16-11-26-20(22-16)15-6-7-18-19(8-15)25-12-24-18/h2-8,11,17,21,23H,9-10,12H2,1H3
InChIKeyCRCMPBBWHVXEDD-UHFFFAOYSA-N
MW368.46 g/mol
LogP3.67
Rot. Bonds6

About 2-[[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methylamino]-1-(4-methylphenyl)ethanol

2-[[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methylamino]-1-(4-methylphenyl)ethanol (PubChem CID 119114249) has the molecular formula C20H20N2O3S and a molecular weight of 368.46 g/mol. Its IUPAC name is 2-[[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methylamino]-1-(4-methylphenyl)ethanol.

Molecular Properties

Compound Name2-[[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methylamino]-1-(4-methylphenyl)ethanol
PubChem CID119114249
Molecular FormulaC20H20N2O3S
Molecular Weight368.46 g/mol
Exact Mass368.12
IUPAC Name2-[[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methylamino]-1-(4-methylphenyl)ethanol
SMILESCc1ccc(C(O)CNCc2csc(-c3ccc4c(c3)OCO4)n2)cc1
InChIInChI=1S/C20H20N2O3S/c1-13-2-4-14(5-3-13)17(23)10-21-9-16-11-26-20(22-16)15-6-7-18-19(8-15)25-12-24-18/h2-8,11,17,21,23H,9-10,12H2,1H3
InChIKeyCRCMPBBWHVXEDD-UHFFFAOYSA-N
XLogP3.67
TPSA63.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.46
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-[[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methylamino]-2-methylpropan-2-ol
CID 119128590
1-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]-N-methylmethanamine
CID 61280300
1-(4-fluorophenyl)-2-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methylamino]ethanol
CID 110889849
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
3-[[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methylamino]-2-methylbutan-1-ol
CID 111448609
1-(1,3-benzodioxol-5-yl)-2-[(5-methylpyrazin-2-yl)methylamino]ethanol
CID 62846276
N-[[2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl]ethanamine
CID 60641301
(3R)-3-[[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methylamino]-4-methylpentan-1-ol
CID 97318460
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
N-[[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methyl]-1-(2-methylphenyl)ethanamine
CID 119114147
N-(1,3-benzodioxol-5-yl)-2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]acetamide
CID 8776935
N-[[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methyl]-2-(1,3,5-trimethylpyrazol-4-yl)ethanamine
CID 119114186

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methylamino]-1-(4-methylphenyl)ethanol?
The IUPAC name of 2-[[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methylamino]-1-(4-methylphenyl)ethanol (CID 119114249) is 2-[[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methylamino]-1-(4-methylphenyl)ethanol.
What is the SMILES notation for 2-[[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methylamino]-1-(4-methylphenyl)ethanol?
The canonical SMILES for 2-[[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methylamino]-1-(4-methylphenyl)ethanol is Cc1ccc(C(O)CNCc2csc(-c3ccc4c(c3)OCO4)n2)cc1.
What is the InChIKey of 2-[[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methylamino]-1-(4-methylphenyl)ethanol?
The InChIKey is CRCMPBBWHVXEDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O3S/c1-13-2-4-14(5-3-13)17(23)10-21-9-16-11-26-20(22-16)15-6-7-18-19(8-15)25-12-24-18/h2-8,11,17,21,23H,9-10,12H2,1H3.
What are the key properties of 2-[[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methylamino]-1-(4-methylphenyl)ethanol?
2-[[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methylamino]-1-(4-methylphenyl)ethanol has a molecular weight of 368.46 g/mol, XLogP of 3.67, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methylamino]-1-(4-methylphenyl)ethanol is sourced from PubChem (CID 119114249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).