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

C13H22N2O2S — CID 55113138

IUPAC2-[butan-2-yl(butyl)amino]-4-methyl-1,3-thiazole-5-carboxylic acid
SMILESCCCCN(c1nc(C)c(C(=O)O)s1)C(C)CC
InChIInChI=1S/C13H22N2O2S/c1-5-7-8-15(9(3)6-2)13-14-10(4)11(18-13)12(16)17/h9H,5-8H2,1-4H3,(H,16,17)
InChIKeyNISOXASMIXHFBL-UHFFFAOYSA-N
MW270.40 g/mol
LogP3.55
Rot. Bonds7

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

2-[butan-2-yl(butyl)amino]-4-methyl-1,3-thiazole-5-carboxylic acid (PubChem CID 55113138) has the molecular formula C13H22N2O2S and a molecular weight of 270.40 g/mol. Its IUPAC name is 2-[butan-2-yl(butyl)amino]-4-methyl-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[butan-2-yl(butyl)amino]-4-methyl-1,3-thiazole-5-carboxylic acid
PubChem CID55113138
Molecular FormulaC13H22N2O2S
Molecular Weight270.40 g/mol
Exact Mass270.14
IUPAC Name2-[butan-2-yl(butyl)amino]-4-methyl-1,3-thiazole-5-carboxylic acid
SMILESCCCCN(c1nc(C)c(C(=O)O)s1)C(C)CC
InChIInChI=1S/C13H22N2O2S/c1-5-7-8-15(9(3)6-2)13-14-10(4)11(18-13)12(16)17/h9H,5-8H2,1-4H3,(H,16,17)
InChIKeyNISOXASMIXHFBL-UHFFFAOYSA-N
XLogP3.55
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.40
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[butan-2-yl(butyl)amino]-4-methyl-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-[butan-2-yl(butyl)amino]-4-methyl-1,3-thiazole-5-carboxylic acid (CID 55113138) is 2-[butan-2-yl(butyl)amino]-4-methyl-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-[butan-2-yl(butyl)amino]-4-methyl-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-[butan-2-yl(butyl)amino]-4-methyl-1,3-thiazole-5-carboxylic acid is CCCCN(c1nc(C)c(C(=O)O)s1)C(C)CC.
What is the InChIKey of 2-[butan-2-yl(butyl)amino]-4-methyl-1,3-thiazole-5-carboxylic acid?
The InChIKey is NISOXASMIXHFBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O2S/c1-5-7-8-15(9(3)6-2)13-14-10(4)11(18-13)12(16)17/h9H,5-8H2,1-4H3,(H,16,17).
What are the key properties of 2-[butan-2-yl(butyl)amino]-4-methyl-1,3-thiazole-5-carboxylic acid?
2-[butan-2-yl(butyl)amino]-4-methyl-1,3-thiazole-5-carboxylic acid has a molecular weight of 270.40 g/mol, XLogP of 3.55, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[butan-2-yl(butyl)amino]-4-methyl-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 55113138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).