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

C13H22N2O2S — CID 82227238

IUPAC2-[[butyl(ethyl)amino]methyl]-4-ethyl-1,3-thiazole-5-carboxylic acid
SMILESCCCCN(CC)Cc1nc(CC)c(C(=O)O)s1
InChIInChI=1S/C13H22N2O2S/c1-4-7-8-15(6-3)9-11-14-10(5-2)12(18-11)13(16)17/h4-9H2,1-3H3,(H,16,17)
InChIKeyJRRPCFNQTNYSSP-UHFFFAOYSA-N
MW270.40 g/mol
LogP3.03
Rot. Bonds8

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

2-[[butyl(ethyl)amino]methyl]-4-ethyl-1,3-thiazole-5-carboxylic acid (PubChem CID 82227238) has the molecular formula C13H22N2O2S and a molecular weight of 270.40 g/mol. Its IUPAC name is 2-[[butyl(ethyl)amino]methyl]-4-ethyl-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[[butyl(ethyl)amino]methyl]-4-ethyl-1,3-thiazole-5-carboxylic acid
PubChem CID82227238
Molecular FormulaC13H22N2O2S
Molecular Weight270.40 g/mol
Exact Mass270.14
IUPAC Name2-[[butyl(ethyl)amino]methyl]-4-ethyl-1,3-thiazole-5-carboxylic acid
SMILESCCCCN(CC)Cc1nc(CC)c(C(=O)O)s1
InChIInChI=1S/C13H22N2O2S/c1-4-7-8-15(6-3)9-11-14-10(5-2)12(18-11)13(16)17/h4-9H2,1-3H3,(H,16,17)
InChIKeyJRRPCFNQTNYSSP-UHFFFAOYSA-N
XLogP3.03
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.40
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[butyl(ethyl)amino]methyl]-4-ethyl-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-[[butyl(ethyl)amino]methyl]-4-ethyl-1,3-thiazole-5-carboxylic acid (CID 82227238) is 2-[[butyl(ethyl)amino]methyl]-4-ethyl-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-[[butyl(ethyl)amino]methyl]-4-ethyl-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-[[butyl(ethyl)amino]methyl]-4-ethyl-1,3-thiazole-5-carboxylic acid is CCCCN(CC)Cc1nc(CC)c(C(=O)O)s1.
What is the InChIKey of 2-[[butyl(ethyl)amino]methyl]-4-ethyl-1,3-thiazole-5-carboxylic acid?
The InChIKey is JRRPCFNQTNYSSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O2S/c1-4-7-8-15(6-3)9-11-14-10(5-2)12(18-11)13(16)17/h4-9H2,1-3H3,(H,16,17).
What are the key properties of 2-[[butyl(ethyl)amino]methyl]-4-ethyl-1,3-thiazole-5-carboxylic acid?
2-[[butyl(ethyl)amino]methyl]-4-ethyl-1,3-thiazole-5-carboxylic acid has a molecular weight of 270.40 g/mol, XLogP of 3.03, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[butyl(ethyl)amino]methyl]-4-ethyl-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 82227238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).