2-[1-(pentan-2-ylamino)ethyl]-1,3-thiazole-4-carboxylic acid

C11H18N2O2S — CID 107886517

IUPAC2-[1-(pentan-2-ylamino)ethyl]-1,3-thiazole-4-carboxylic acid
SMILESCCCC(C)NC(C)c1nc(C(=O)O)cs1
InChIInChI=1S/C11H18N2O2S/c1-4-5-7(2)12-8(3)10-13-9(6-16-10)11(14)15/h6-8,12H,4-5H2,1-3H3,(H,14,15)
InChIKeyDDJRZQUMINBDIC-UHFFFAOYSA-N
MW242.34 g/mol
LogP2.68
Rot. Bonds6

About 2-[1-(pentan-2-ylamino)ethyl]-1,3-thiazole-4-carboxylic acid

2-[1-(pentan-2-ylamino)ethyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 107886517) has the molecular formula C11H18N2O2S and a molecular weight of 242.34 g/mol. Its IUPAC name is 2-[1-(pentan-2-ylamino)ethyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[1-(pentan-2-ylamino)ethyl]-1,3-thiazole-4-carboxylic acid
PubChem CID107886517
Molecular FormulaC11H18N2O2S
Molecular Weight242.34 g/mol
Exact Mass242.11
IUPAC Name2-[1-(pentan-2-ylamino)ethyl]-1,3-thiazole-4-carboxylic acid
SMILESCCCC(C)NC(C)c1nc(C(=O)O)cs1
InChIInChI=1S/C11H18N2O2S/c1-4-5-7(2)12-8(3)10-13-9(6-16-10)11(14)15/h6-8,12H,4-5H2,1-3H3,(H,14,15)
InChIKeyDDJRZQUMINBDIC-UHFFFAOYSA-N
XLogP2.68
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.34
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[1-(hexan-2-ylcarbamoylamino)ethyl]-1,3-thiazole-4-carboxylic acid
CID 66372431
2-[1-(methylamino)ethyl]-1,3-thiazole-4-carboxylic acid
CID 105442108
2-[1-[3-(ethylamino)propanoylamino]ethyl]-1,3-thiazole-4-carboxylic acid
CID 66379246
2-[(pentan-2-ylamino)methyl]-1,3-thiazole-4-carboxylic acid
CID 107886516
2-[1-[(2-propoxyacetyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid
CID 114018222
2-[1-[(2-ethoxyacetyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid
CID 66379813
2-[(1S)-1-hydroxyethyl]-1,3-thiazole-4-carboxylic acid
CID 45103110
2-[1-(sulfamoylamino)ethyl]-1,3-thiazole-4-carboxylic acid
CID 114958949
2-(1-hydroxyhexadecyl)-1,3-thiazole-4-carboxylic acid
CID 123957885
2-[1-(4-methyl-1,3-thiazol-2-yl)ethylamino]pentanoic acid
CID 83041636
2-[1-(2-cyclopropylethylcarbamoylamino)ethyl]-1,3-thiazole-4-carboxylic acid
CID 66372441
2-[1-(prop-2-enoylamino)ethyl]-1,3-thiazole-4-carboxylic acid
CID 66379617

Frequently Asked Questions

What is the IUPAC name of 2-[1-(pentan-2-ylamino)ethyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[1-(pentan-2-ylamino)ethyl]-1,3-thiazole-4-carboxylic acid (CID 107886517) is 2-[1-(pentan-2-ylamino)ethyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[1-(pentan-2-ylamino)ethyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[1-(pentan-2-ylamino)ethyl]-1,3-thiazole-4-carboxylic acid is CCCC(C)NC(C)c1nc(C(=O)O)cs1.
What is the InChIKey of 2-[1-(pentan-2-ylamino)ethyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is DDJRZQUMINBDIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O2S/c1-4-5-7(2)12-8(3)10-13-9(6-16-10)11(14)15/h6-8,12H,4-5H2,1-3H3,(H,14,15).
What are the key properties of 2-[1-(pentan-2-ylamino)ethyl]-1,3-thiazole-4-carboxylic acid?
2-[1-(pentan-2-ylamino)ethyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 242.34 g/mol, XLogP of 2.68, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(pentan-2-ylamino)ethyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 107886517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).