2-[[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methyl-(2-phenylethyl)amino]ethanol

C21H22N2O3S — CID 86942949

IUPAC2-[[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methyl-(2-phenylethyl)amino]ethanol
SMILESOCCN(CCc1ccccc1)Cc1csc(-c2ccc3c(c2)OCO3)n1
InChIInChI=1S/C21H22N2O3S/c24-11-10-23(9-8-16-4-2-1-3-5-16)13-18-14-27-21(22-18)17-6-7-19-20(12-17)26-15-25-19/h1-7,12,14,24H,8-11,13,15H2
InChIKeyLGCPTFYKASLNNC-UHFFFAOYSA-N
MW382.49 g/mol
LogP3.58
Rot. Bonds8

About 2-[[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methyl-(2-phenylethyl)amino]ethanol

2-[[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methyl-(2-phenylethyl)amino]ethanol (PubChem CID 86942949) has the molecular formula C21H22N2O3S and a molecular weight of 382.49 g/mol. Its IUPAC name is 2-[[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methyl-(2-phenylethyl)amino]ethanol.

Molecular Properties

Compound Name2-[[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methyl-(2-phenylethyl)amino]ethanol
PubChem CID86942949
Molecular FormulaC21H22N2O3S
Molecular Weight382.49 g/mol
Exact Mass382.14
IUPAC Name2-[[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methyl-(2-phenylethyl)amino]ethanol
SMILESOCCN(CCc1ccccc1)Cc1csc(-c2ccc3c(c2)OCO3)n1
InChIInChI=1S/C21H22N2O3S/c24-11-10-23(9-8-16-4-2-1-3-5-16)13-18-14-27-21(22-18)17-6-7-19-20(12-17)26-15-25-19/h1-7,12,14,24H,8-11,13,15H2
InChIKeyLGCPTFYKASLNNC-UHFFFAOYSA-N
XLogP3.58
TPSA54.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.49
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methyl-(2-phenylethyl)amino]ethanol?
The IUPAC name of 2-[[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methyl-(2-phenylethyl)amino]ethanol (CID 86942949) is 2-[[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methyl-(2-phenylethyl)amino]ethanol.
What is the SMILES notation for 2-[[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methyl-(2-phenylethyl)amino]ethanol?
The canonical SMILES for 2-[[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methyl-(2-phenylethyl)amino]ethanol is OCCN(CCc1ccccc1)Cc1csc(-c2ccc3c(c2)OCO3)n1.
What is the InChIKey of 2-[[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methyl-(2-phenylethyl)amino]ethanol?
The InChIKey is LGCPTFYKASLNNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O3S/c24-11-10-23(9-8-16-4-2-1-3-5-16)13-18-14-27-21(22-18)17-6-7-19-20(12-17)26-15-25-19/h1-7,12,14,24H,8-11,13,15H2.
What are the key properties of 2-[[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methyl-(2-phenylethyl)amino]ethanol?
2-[[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methyl-(2-phenylethyl)amino]ethanol has a molecular weight of 382.49 g/mol, XLogP of 3.58, 8 rotatable bonds, 1 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]methyl-(2-phenylethyl)amino]ethanol is sourced from PubChem (CID 86942949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).