2-[2-[1-[ethyl(2-hydroxyethyl)amino]propan-2-yl]-4-methyl-1,3-thiazol-5-yl]acetic acid

C13H22N2O3S — CID 82163048

IUPAC2-[2-[1-[ethyl(2-hydroxyethyl)amino]propan-2-yl]-4-methyl-1,3-thiazol-5-yl]acetic acid
SMILESCCN(CCO)CC(C)c1nc(C)c(CC(=O)O)s1
InChIInChI=1S/C13H22N2O3S/c1-4-15(5-6-16)8-9(2)13-14-10(3)11(19-13)7-12(17)18/h9,16H,4-8H2,1-3H3,(H,17,18)
InChIKeyWRQUTLGYKSJRKP-UHFFFAOYSA-N
MW286.40 g/mol
LogP1.50
Rot. Bonds8

About 2-[2-[1-[ethyl(2-hydroxyethyl)amino]propan-2-yl]-4-methyl-1,3-thiazol-5-yl]acetic acid

2-[2-[1-[ethyl(2-hydroxyethyl)amino]propan-2-yl]-4-methyl-1,3-thiazol-5-yl]acetic acid (PubChem CID 82163048) has the molecular formula C13H22N2O3S and a molecular weight of 286.40 g/mol. Its IUPAC name is 2-[2-[1-[ethyl(2-hydroxyethyl)amino]propan-2-yl]-4-methyl-1,3-thiazol-5-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[1-[ethyl(2-hydroxyethyl)amino]propan-2-yl]-4-methyl-1,3-thiazol-5-yl]acetic acid
PubChem CID82163048
Molecular FormulaC13H22N2O3S
Molecular Weight286.40 g/mol
Exact Mass286.14
IUPAC Name2-[2-[1-[ethyl(2-hydroxyethyl)amino]propan-2-yl]-4-methyl-1,3-thiazol-5-yl]acetic acid
SMILESCCN(CCO)CC(C)c1nc(C)c(CC(=O)O)s1
InChIInChI=1S/C13H22N2O3S/c1-4-15(5-6-16)8-9(2)13-14-10(3)11(19-13)7-12(17)18/h9,16H,4-8H2,1-3H3,(H,17,18)
InChIKeyWRQUTLGYKSJRKP-UHFFFAOYSA-N
XLogP1.50
TPSA73.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.40
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[1-[ethyl(2-hydroxyethyl)amino]propan-2-yl]-4-methyl-1,3-thiazol-5-yl]acetic acid?
The IUPAC name of 2-[2-[1-[ethyl(2-hydroxyethyl)amino]propan-2-yl]-4-methyl-1,3-thiazol-5-yl]acetic acid (CID 82163048) is 2-[2-[1-[ethyl(2-hydroxyethyl)amino]propan-2-yl]-4-methyl-1,3-thiazol-5-yl]acetic acid.
What is the SMILES notation for 2-[2-[1-[ethyl(2-hydroxyethyl)amino]propan-2-yl]-4-methyl-1,3-thiazol-5-yl]acetic acid?
The canonical SMILES for 2-[2-[1-[ethyl(2-hydroxyethyl)amino]propan-2-yl]-4-methyl-1,3-thiazol-5-yl]acetic acid is CCN(CCO)CC(C)c1nc(C)c(CC(=O)O)s1.
What is the InChIKey of 2-[2-[1-[ethyl(2-hydroxyethyl)amino]propan-2-yl]-4-methyl-1,3-thiazol-5-yl]acetic acid?
The InChIKey is WRQUTLGYKSJRKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O3S/c1-4-15(5-6-16)8-9(2)13-14-10(3)11(19-13)7-12(17)18/h9,16H,4-8H2,1-3H3,(H,17,18).
What are the key properties of 2-[2-[1-[ethyl(2-hydroxyethyl)amino]propan-2-yl]-4-methyl-1,3-thiazol-5-yl]acetic acid?
2-[2-[1-[ethyl(2-hydroxyethyl)amino]propan-2-yl]-4-methyl-1,3-thiazol-5-yl]acetic acid has a molecular weight of 286.40 g/mol, XLogP of 1.50, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[1-[ethyl(2-hydroxyethyl)amino]propan-2-yl]-4-methyl-1,3-thiazol-5-yl]acetic acid is sourced from PubChem (CID 82163048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).