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

C10H16N2O3S — CID 103245634

IUPAC4-[[(3-methoxy-2-methylpropyl)amino]methyl]-1,3-thiazole-2-carboxylic acid
SMILESCOCC(C)CNCc1csc(C(=O)O)n1
InChIInChI=1S/C10H16N2O3S/c1-7(5-15-2)3-11-4-8-6-16-9(12-8)10(13)14/h6-7,11H,3-5H2,1-2H3,(H,13,14)
InChIKeyBRBXXRBTHXIYIO-UHFFFAOYSA-N
MW244.32 g/mol
LogP1.21
Rot. Bonds7

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

4-[[(3-methoxy-2-methylpropyl)amino]methyl]-1,3-thiazole-2-carboxylic acid (PubChem CID 103245634) has the molecular formula C10H16N2O3S and a molecular weight of 244.32 g/mol. Its IUPAC name is 4-[[(3-methoxy-2-methylpropyl)amino]methyl]-1,3-thiazole-2-carboxylic acid.

Molecular Properties

Compound Name4-[[(3-methoxy-2-methylpropyl)amino]methyl]-1,3-thiazole-2-carboxylic acid
PubChem CID103245634
Molecular FormulaC10H16N2O3S
Molecular Weight244.32 g/mol
Exact Mass244.09
IUPAC Name4-[[(3-methoxy-2-methylpropyl)amino]methyl]-1,3-thiazole-2-carboxylic acid
SMILESCOCC(C)CNCc1csc(C(=O)O)n1
InChIInChI=1S/C10H16N2O3S/c1-7(5-15-2)3-11-4-8-6-16-9(12-8)10(13)14/h6-7,11H,3-5H2,1-2H3,(H,13,14)
InChIKeyBRBXXRBTHXIYIO-UHFFFAOYSA-N
XLogP1.21
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.32
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(2-ethoxypropylamino)methyl]-1,3-thiazole-2-carboxylic acid
CID 103265974
4-[(2-propan-2-yloxyethylamino)methyl]-1,3-thiazole-2-carboxylic acid
CID 103266532
4-[[2-(2-methoxyethoxy)ethylamino]methyl]-1,3-thiazole-2-carboxylic acid
CID 103243896
4-[(4-propan-2-yloxybutylamino)methyl]-1,3-thiazole-2-carboxylic acid
CID 106004066
4-[[2-[methyl(propan-2-yl)amino]ethylamino]methyl]-1,3-thiazole-2-carboxylic acid
CID 103249352
4-[[2-[2-methoxyethyl(methyl)amino]ethylamino]methyl]-1,3-thiazole-2-carboxylic acid
CID 103249706
4-[[(3-amino-2,2-dimethyl-3-oxopropyl)amino]methyl]-1,3-thiazole-2-carboxylic acid
CID 106278446
4-[[(2-cyclopropyl-2-hydroxyethyl)amino]methyl]-1,3-thiazole-2-carboxylic acid
CID 103251563
4-[(hydroxyamino)methyl]-1,3-thiazole-2-carboxylic acid
CID 103282713
4-[[[2-(dimethylamino)-2-oxoethyl]amino]methyl]-1,3-thiazole-2-carboxylic acid
CID 103237562
4-[[[1-(2-methylpropylamino)-1-oxopropan-2-yl]amino]methyl]-1,3-thiazole-2-carboxylic acid
CID 103262575
4-[[(3,4-dimethoxyphenyl)methylamino]methyl]-1,3-thiazole-2-carboxylic acid
CID 103238935

Frequently Asked Questions

What is the IUPAC name of 4-[[(3-methoxy-2-methylpropyl)amino]methyl]-1,3-thiazole-2-carboxylic acid?
The IUPAC name of 4-[[(3-methoxy-2-methylpropyl)amino]methyl]-1,3-thiazole-2-carboxylic acid (CID 103245634) is 4-[[(3-methoxy-2-methylpropyl)amino]methyl]-1,3-thiazole-2-carboxylic acid.
What is the SMILES notation for 4-[[(3-methoxy-2-methylpropyl)amino]methyl]-1,3-thiazole-2-carboxylic acid?
The canonical SMILES for 4-[[(3-methoxy-2-methylpropyl)amino]methyl]-1,3-thiazole-2-carboxylic acid is COCC(C)CNCc1csc(C(=O)O)n1.
What is the InChIKey of 4-[[(3-methoxy-2-methylpropyl)amino]methyl]-1,3-thiazole-2-carboxylic acid?
The InChIKey is BRBXXRBTHXIYIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O3S/c1-7(5-15-2)3-11-4-8-6-16-9(12-8)10(13)14/h6-7,11H,3-5H2,1-2H3,(H,13,14).
What are the key properties of 4-[[(3-methoxy-2-methylpropyl)amino]methyl]-1,3-thiazole-2-carboxylic acid?
4-[[(3-methoxy-2-methylpropyl)amino]methyl]-1,3-thiazole-2-carboxylic acid has a molecular weight of 244.32 g/mol, XLogP of 1.21, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3-methoxy-2-methylpropyl)amino]methyl]-1,3-thiazole-2-carboxylic acid is sourced from PubChem (CID 103245634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).