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

C13H20N2O3S — CID 114121003

IUPAC2-[(3-ethoxy-2,2-dimethylcyclobutyl)amino]-5-methyl-1,3-thiazole-4-carboxylic acid
SMILESCCOC1CC(Nc2nc(C(=O)O)c(C)s2)C1(C)C
InChIInChI=1S/C13H20N2O3S/c1-5-18-9-6-8(13(9,3)4)14-12-15-10(11(16)17)7(2)19-12/h8-9H,5-6H2,1-4H3,(H,14,15)(H,16,17)
InChIKeyQXYXRMAKNPDMGZ-UHFFFAOYSA-N
MW284.38 g/mol
LogP2.77
Rot. Bonds5

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

2-[(3-ethoxy-2,2-dimethylcyclobutyl)amino]-5-methyl-1,3-thiazole-4-carboxylic acid (PubChem CID 114121003) has the molecular formula C13H20N2O3S and a molecular weight of 284.38 g/mol. Its IUPAC name is 2-[(3-ethoxy-2,2-dimethylcyclobutyl)amino]-5-methyl-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[(3-ethoxy-2,2-dimethylcyclobutyl)amino]-5-methyl-1,3-thiazole-4-carboxylic acid
PubChem CID114121003
Molecular FormulaC13H20N2O3S
Molecular Weight284.38 g/mol
Exact Mass284.12
IUPAC Name2-[(3-ethoxy-2,2-dimethylcyclobutyl)amino]-5-methyl-1,3-thiazole-4-carboxylic acid
SMILESCCOC1CC(Nc2nc(C(=O)O)c(C)s2)C1(C)C
InChIInChI=1S/C13H20N2O3S/c1-5-18-9-6-8(13(9,3)4)14-12-15-10(11(16)17)7(2)19-12/h8-9H,5-6H2,1-4H3,(H,14,15)(H,16,17)
InChIKeyQXYXRMAKNPDMGZ-UHFFFAOYSA-N
XLogP2.77
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.38
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-ethoxy-2,2-dimethylcyclobutyl)amino]-5-methyl-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[(3-ethoxy-2,2-dimethylcyclobutyl)amino]-5-methyl-1,3-thiazole-4-carboxylic acid (CID 114121003) is 2-[(3-ethoxy-2,2-dimethylcyclobutyl)amino]-5-methyl-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[(3-ethoxy-2,2-dimethylcyclobutyl)amino]-5-methyl-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[(3-ethoxy-2,2-dimethylcyclobutyl)amino]-5-methyl-1,3-thiazole-4-carboxylic acid is CCOC1CC(Nc2nc(C(=O)O)c(C)s2)C1(C)C.
What is the InChIKey of 2-[(3-ethoxy-2,2-dimethylcyclobutyl)amino]-5-methyl-1,3-thiazole-4-carboxylic acid?
The InChIKey is QXYXRMAKNPDMGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3S/c1-5-18-9-6-8(13(9,3)4)14-12-15-10(11(16)17)7(2)19-12/h8-9H,5-6H2,1-4H3,(H,14,15)(H,16,17).
What are the key properties of 2-[(3-ethoxy-2,2-dimethylcyclobutyl)amino]-5-methyl-1,3-thiazole-4-carboxylic acid?
2-[(3-ethoxy-2,2-dimethylcyclobutyl)amino]-5-methyl-1,3-thiazole-4-carboxylic acid has a molecular weight of 284.38 g/mol, XLogP of 2.77, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-ethoxy-2,2-dimethylcyclobutyl)amino]-5-methyl-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 114121003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).