5-[[butyl(methyl)amino]methyl]-2-(2-methoxyethyl)-1,3-thiazole-4-carboxylic acid

C13H22N2O3S — CID 82069158

IUPAC5-[[butyl(methyl)amino]methyl]-2-(2-methoxyethyl)-1,3-thiazole-4-carboxylic acid
SMILESCCCCN(C)Cc1sc(CCOC)nc1C(=O)O
InChIInChI=1S/C13H22N2O3S/c1-4-5-7-15(2)9-10-12(13(16)17)14-11(19-10)6-8-18-3/h4-9H2,1-3H3,(H,16,17)
InChIKeyYKWOQSNAMGSGQB-UHFFFAOYSA-N
MW286.40 g/mol
LogP2.26
Rot. Bonds9

About 5-[[butyl(methyl)amino]methyl]-2-(2-methoxyethyl)-1,3-thiazole-4-carboxylic acid

5-[[butyl(methyl)amino]methyl]-2-(2-methoxyethyl)-1,3-thiazole-4-carboxylic acid (PubChem CID 82069158) has the molecular formula C13H22N2O3S and a molecular weight of 286.40 g/mol. Its IUPAC name is 5-[[butyl(methyl)amino]methyl]-2-(2-methoxyethyl)-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name5-[[butyl(methyl)amino]methyl]-2-(2-methoxyethyl)-1,3-thiazole-4-carboxylic acid
PubChem CID82069158
Molecular FormulaC13H22N2O3S
Molecular Weight286.40 g/mol
Exact Mass286.14
IUPAC Name5-[[butyl(methyl)amino]methyl]-2-(2-methoxyethyl)-1,3-thiazole-4-carboxylic acid
SMILESCCCCN(C)Cc1sc(CCOC)nc1C(=O)O
InChIInChI=1S/C13H22N2O3S/c1-4-5-7-15(2)9-10-12(13(16)17)14-11(19-10)6-8-18-3/h4-9H2,1-3H3,(H,16,17)
InChIKeyYKWOQSNAMGSGQB-UHFFFAOYSA-N
XLogP2.26
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.40
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[[butyl(methyl)amino]methyl]-2-(2-methoxyethyl)-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 5-[[butyl(methyl)amino]methyl]-2-(2-methoxyethyl)-1,3-thiazole-4-carboxylic acid (CID 82069158) is 5-[[butyl(methyl)amino]methyl]-2-(2-methoxyethyl)-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 5-[[butyl(methyl)amino]methyl]-2-(2-methoxyethyl)-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 5-[[butyl(methyl)amino]methyl]-2-(2-methoxyethyl)-1,3-thiazole-4-carboxylic acid is CCCCN(C)Cc1sc(CCOC)nc1C(=O)O.
What is the InChIKey of 5-[[butyl(methyl)amino]methyl]-2-(2-methoxyethyl)-1,3-thiazole-4-carboxylic acid?
The InChIKey is YKWOQSNAMGSGQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O3S/c1-4-5-7-15(2)9-10-12(13(16)17)14-11(19-10)6-8-18-3/h4-9H2,1-3H3,(H,16,17).
What are the key properties of 5-[[butyl(methyl)amino]methyl]-2-(2-methoxyethyl)-1,3-thiazole-4-carboxylic acid?
5-[[butyl(methyl)amino]methyl]-2-(2-methoxyethyl)-1,3-thiazole-4-carboxylic acid has a molecular weight of 286.40 g/mol, XLogP of 2.26, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[butyl(methyl)amino]methyl]-2-(2-methoxyethyl)-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 82069158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).