4-[[2-[methyl(propan-2-yl)amino]ethylamino]methyl]-1,3-thiazole-2-carboxylic acid

C11H19N3O2S — CID 103249352

IUPAC4-[[2-[methyl(propan-2-yl)amino]ethylamino]methyl]-1,3-thiazole-2-carboxylic acid
SMILESCC(C)N(C)CCNCc1csc(C(=O)O)n1
InChIInChI=1S/C11H19N3O2S/c1-8(2)14(3)5-4-12-6-9-7-17-10(13-9)11(15)16/h7-8,12H,4-6H2,1-3H3,(H,15,16)
InChIKeyZCDZGSSRULYWBU-UHFFFAOYSA-N
MW257.36 g/mol
LogP1.27
Rot. Bonds7

About 4-[[2-[methyl(propan-2-yl)amino]ethylamino]methyl]-1,3-thiazole-2-carboxylic acid

4-[[2-[methyl(propan-2-yl)amino]ethylamino]methyl]-1,3-thiazole-2-carboxylic acid (PubChem CID 103249352) has the molecular formula C11H19N3O2S and a molecular weight of 257.36 g/mol. Its IUPAC name is 4-[[2-[methyl(propan-2-yl)amino]ethylamino]methyl]-1,3-thiazole-2-carboxylic acid.

Molecular Properties

Compound Name4-[[2-[methyl(propan-2-yl)amino]ethylamino]methyl]-1,3-thiazole-2-carboxylic acid
PubChem CID103249352
Molecular FormulaC11H19N3O2S
Molecular Weight257.36 g/mol
Exact Mass257.12
IUPAC Name4-[[2-[methyl(propan-2-yl)amino]ethylamino]methyl]-1,3-thiazole-2-carboxylic acid
SMILESCC(C)N(C)CCNCc1csc(C(=O)O)n1
InChIInChI=1S/C11H19N3O2S/c1-8(2)14(3)5-4-12-6-9-7-17-10(13-9)11(15)16/h7-8,12H,4-6H2,1-3H3,(H,15,16)
InChIKeyZCDZGSSRULYWBU-UHFFFAOYSA-N
XLogP1.27
TPSA65.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.36
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[(2-propan-2-yloxyethylamino)methyl]-1,3-thiazole-2-carboxylic acid
CID 103266532
4-[[2-[2-methoxyethyl(methyl)amino]ethylamino]methyl]-1,3-thiazole-2-carboxylic acid
CID 103249706
4-[(4-propan-2-yloxybutylamino)methyl]-1,3-thiazole-2-carboxylic acid
CID 106004066
4-[[[2-(dimethylamino)-2-oxoethyl]amino]methyl]-1,3-thiazole-2-carboxylic acid
CID 103237562
4-[[2-(2-methoxyethoxy)ethylamino]methyl]-1,3-thiazole-2-carboxylic acid
CID 103243896
4-[(2-methylsulfinylethylamino)methyl]-1,3-thiazole-2-carboxylic acid
CID 103266185
4-[(2-ethoxypropylamino)methyl]-1,3-thiazole-2-carboxylic acid
CID 103265974
4-[[(3-methoxy-2-methylpropyl)amino]methyl]-1,3-thiazole-2-carboxylic acid
CID 103245634
4-[[3-(methanesulfonamido)propylamino]methyl]-1,3-thiazole-2-carboxylic acid
CID 114175672
4-[(pent-3-ynylamino)methyl]-1,3-thiazole-2-carboxylic acid
CID 103266588
4-[(3,3,3-trifluoropropylamino)methyl]-1,3-thiazole-2-carboxylic acid
CID 103250366
4-[[(2-hydroxyphenyl)methylamino]methyl]-1,3-thiazole-2-carboxylic acid
CID 103267195

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[methyl(propan-2-yl)amino]ethylamino]methyl]-1,3-thiazole-2-carboxylic acid?
The IUPAC name of 4-[[2-[methyl(propan-2-yl)amino]ethylamino]methyl]-1,3-thiazole-2-carboxylic acid (CID 103249352) is 4-[[2-[methyl(propan-2-yl)amino]ethylamino]methyl]-1,3-thiazole-2-carboxylic acid.
What is the SMILES notation for 4-[[2-[methyl(propan-2-yl)amino]ethylamino]methyl]-1,3-thiazole-2-carboxylic acid?
The canonical SMILES for 4-[[2-[methyl(propan-2-yl)amino]ethylamino]methyl]-1,3-thiazole-2-carboxylic acid is CC(C)N(C)CCNCc1csc(C(=O)O)n1.
What is the InChIKey of 4-[[2-[methyl(propan-2-yl)amino]ethylamino]methyl]-1,3-thiazole-2-carboxylic acid?
The InChIKey is ZCDZGSSRULYWBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3O2S/c1-8(2)14(3)5-4-12-6-9-7-17-10(13-9)11(15)16/h7-8,12H,4-6H2,1-3H3,(H,15,16).
What are the key properties of 4-[[2-[methyl(propan-2-yl)amino]ethylamino]methyl]-1,3-thiazole-2-carboxylic acid?
4-[[2-[methyl(propan-2-yl)amino]ethylamino]methyl]-1,3-thiazole-2-carboxylic acid has a molecular weight of 257.36 g/mol, XLogP of 1.27, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[methyl(propan-2-yl)amino]ethylamino]methyl]-1,3-thiazole-2-carboxylic acid is sourced from PubChem (CID 103249352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).