2-[(dipropylamino)methyl]-1,3-thiazole-4-carboxylic acid

C11H18N2O2S — CID 39159949

IUPAC2-[(dipropylamino)methyl]-1,3-thiazole-4-carboxylic acid
SMILESCCCN(CCC)Cc1nc(C(=O)O)cs1
InChIInChI=1S/C11H18N2O2S/c1-3-5-13(6-4-2)7-10-12-9(8-16-10)11(14)15/h8H,3-7H2,1-2H3,(H,14,15)
InChIKeyLKKYOMRHJCCJIK-UHFFFAOYSA-N
MW242.34 g/mol
LogP2.46
Rot. Bonds7

About 2-[(dipropylamino)methyl]-1,3-thiazole-4-carboxylic acid

2-[(dipropylamino)methyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 39159949) has the molecular formula C11H18N2O2S and a molecular weight of 242.34 g/mol. Its IUPAC name is 2-[(dipropylamino)methyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[(dipropylamino)methyl]-1,3-thiazole-4-carboxylic acid
PubChem CID39159949
Molecular FormulaC11H18N2O2S
Molecular Weight242.34 g/mol
Exact Mass242.11
IUPAC Name2-[(dipropylamino)methyl]-1,3-thiazole-4-carboxylic acid
SMILESCCCN(CCC)Cc1nc(C(=O)O)cs1
InChIInChI=1S/C11H18N2O2S/c1-3-5-13(6-4-2)7-10-12-9(8-16-10)11(14)15/h8H,3-7H2,1-2H3,(H,14,15)
InChIKeyLKKYOMRHJCCJIK-UHFFFAOYSA-N
XLogP2.46
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.34
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-(dipropylcarbamoylamino)ethyl]-1,3-thiazole-4-carboxylic acid
CID 66373894
2-[(N-ethylanilino)methyl]-1,3-thiazole-4-carboxylic acid
CID 39160028
2-[[[2-hydroxyethyl(propyl)carbamoyl]amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 66381131
2-[[methyl(2-pyridin-4-ylethyl)amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 39160003
2-[[4-[[ethyl(2-hydroxyethyl)amino]methyl]phenyl]methyl]-1,3-thiazole-4-carboxylic acid
CID 94722889
2-(diethylaminomethyl)-1,3-thiazole-4-carbohydrazide
CID 82515623
2-[2-[2-(diethylamino)ethylcarbamoylamino]ethyl]-1,3-thiazole-4-carboxylic acid
CID 66373322
2-[[cyclopropylmethyl(methyl)amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 154733976
2-benzyl-1,3-thiazole-4-carboxylic acid;ethane
CID 91419300
2-[2-oxo-2-(propylamino)ethyl]-1,3-thiazole-4-carboxylic acid
CID 82154993
2-[(propylcarbamoylamino)methyl]-1,3-thiazole-4-carboxylic acid
CID 66380294
2-[[2-[[ethyl(2-hydroxyethyl)amino]methyl]phenyl]methyl]-1,3-thiazole-4-carboxylic acid
CID 94722810

Frequently Asked Questions

What is the IUPAC name of 2-[(dipropylamino)methyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[(dipropylamino)methyl]-1,3-thiazole-4-carboxylic acid (CID 39159949) is 2-[(dipropylamino)methyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[(dipropylamino)methyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[(dipropylamino)methyl]-1,3-thiazole-4-carboxylic acid is CCCN(CCC)Cc1nc(C(=O)O)cs1.
What is the InChIKey of 2-[(dipropylamino)methyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is LKKYOMRHJCCJIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O2S/c1-3-5-13(6-4-2)7-10-12-9(8-16-10)11(14)15/h8H,3-7H2,1-2H3,(H,14,15).
What are the key properties of 2-[(dipropylamino)methyl]-1,3-thiazole-4-carboxylic acid?
2-[(dipropylamino)methyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 242.34 g/mol, XLogP of 2.46, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(dipropylamino)methyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 39159949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).