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

C12H20N2O3S — CID 54986846

IUPAC4-[[2-methoxyethyl(2-methylpropyl)amino]methyl]-1,3-thiazole-2-carboxylic acid
SMILESCOCCN(Cc1csc(C(=O)O)n1)CC(C)C
InChIInChI=1S/C12H20N2O3S/c1-9(2)6-14(4-5-17-3)7-10-8-18-11(13-10)12(15)16/h8-9H,4-7H2,1-3H3,(H,15,16)
InChIKeyPORAQECEOXEDQI-UHFFFAOYSA-N
MW272.37 g/mol
LogP1.95
Rot. Bonds8

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

4-[[2-methoxyethyl(2-methylpropyl)amino]methyl]-1,3-thiazole-2-carboxylic acid (PubChem CID 54986846) has the molecular formula C12H20N2O3S and a molecular weight of 272.37 g/mol. Its IUPAC name is 4-[[2-methoxyethyl(2-methylpropyl)amino]methyl]-1,3-thiazole-2-carboxylic acid.

Molecular Properties

Compound Name4-[[2-methoxyethyl(2-methylpropyl)amino]methyl]-1,3-thiazole-2-carboxylic acid
PubChem CID54986846
Molecular FormulaC12H20N2O3S
Molecular Weight272.37 g/mol
Exact Mass272.12
IUPAC Name4-[[2-methoxyethyl(2-methylpropyl)amino]methyl]-1,3-thiazole-2-carboxylic acid
SMILESCOCCN(Cc1csc(C(=O)O)n1)CC(C)C
InChIInChI=1S/C12H20N2O3S/c1-9(2)6-14(4-5-17-3)7-10-8-18-11(13-10)12(15)16/h8-9H,4-7H2,1-3H3,(H,15,16)
InChIKeyPORAQECEOXEDQI-UHFFFAOYSA-N
XLogP1.95
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.37
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[[2-methoxyethyl(2-methylpropyl)amino]methyl]-1,3-thiazole-2-carbohydrazide
CID 55214617
2-[2-methoxyethyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]amino]acetic acid
CID 54969150
N-(2-methoxyethyl)-2-methyl-N-[[2-(propylaminomethyl)-1,3-thiazol-4-yl]methyl]propan-1-amine
CID 62430675
4-[[2-[2-methoxyethyl(methyl)amino]ethylamino]methyl]-1,3-thiazole-2-carboxylic acid
CID 103249706
4-[[2-methoxyethyl(methyl)amino]methyl]-1,3-thiazole-2-carbohydrazide
CID 63577145
5-[[2-methoxyethyl(2-methylpropyl)amino]methyl]-1,2-oxazole-3-carboxylic acid
CID 54986847
4-[[(3-methoxy-2-methylpropyl)amino]methyl]-1,3-thiazole-2-carboxylic acid
CID 103245634
4-(3-methylbutylsulfanylmethyl)-1,3-thiazole-2-carboxylic acid
CID 107746403
4-ethyl-1,3-thiazole-2-carboxylic acid
CID 39235458
4-[[2-(2-methoxyethoxy)ethylamino]methyl]-1,3-thiazole-2-carboxylic acid
CID 103243896
4-[[ethyl-[2-(ethylamino)-2-oxoethyl]amino]methyl]-1,3-thiazole-2-carboxylic acid
CID 54986992
2-[4-[[2-methoxyethyl(2-methylpropyl)amino]methyl]phenyl]propanoic acid
CID 105345830

Frequently Asked Questions

What is the IUPAC name of 4-[[2-methoxyethyl(2-methylpropyl)amino]methyl]-1,3-thiazole-2-carboxylic acid?
The IUPAC name of 4-[[2-methoxyethyl(2-methylpropyl)amino]methyl]-1,3-thiazole-2-carboxylic acid (CID 54986846) is 4-[[2-methoxyethyl(2-methylpropyl)amino]methyl]-1,3-thiazole-2-carboxylic acid.
What is the SMILES notation for 4-[[2-methoxyethyl(2-methylpropyl)amino]methyl]-1,3-thiazole-2-carboxylic acid?
The canonical SMILES for 4-[[2-methoxyethyl(2-methylpropyl)amino]methyl]-1,3-thiazole-2-carboxylic acid is COCCN(Cc1csc(C(=O)O)n1)CC(C)C.
What is the InChIKey of 4-[[2-methoxyethyl(2-methylpropyl)amino]methyl]-1,3-thiazole-2-carboxylic acid?
The InChIKey is PORAQECEOXEDQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O3S/c1-9(2)6-14(4-5-17-3)7-10-8-18-11(13-10)12(15)16/h8-9H,4-7H2,1-3H3,(H,15,16).
What are the key properties of 4-[[2-methoxyethyl(2-methylpropyl)amino]methyl]-1,3-thiazole-2-carboxylic acid?
4-[[2-methoxyethyl(2-methylpropyl)amino]methyl]-1,3-thiazole-2-carboxylic acid has a molecular weight of 272.37 g/mol, XLogP of 1.95, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-methoxyethyl(2-methylpropyl)amino]methyl]-1,3-thiazole-2-carboxylic acid is sourced from PubChem (CID 54986846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).