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

C12H19N3O3S — CID 103262575

IUPAC4-[[[1-(2-methylpropylamino)-1-oxopropan-2-yl]amino]methyl]-1,3-thiazole-2-carboxylic acid
SMILESCC(C)CNC(=O)C(C)NCc1csc(C(=O)O)n1
InChIInChI=1S/C12H19N3O3S/c1-7(2)4-14-10(16)8(3)13-5-9-6-19-11(15-9)12(17)18/h6-8,13H,4-5H2,1-3H3,(H,14,16)(H,17,18)
InChIKeyJIRXJGPUZYADRU-UHFFFAOYSA-N
MW285.37 g/mol
LogP1.09
Rot. Bonds7

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

4-[[[1-(2-methylpropylamino)-1-oxopropan-2-yl]amino]methyl]-1,3-thiazole-2-carboxylic acid (PubChem CID 103262575) has the molecular formula C12H19N3O3S and a molecular weight of 285.37 g/mol. Its IUPAC name is 4-[[[1-(2-methylpropylamino)-1-oxopropan-2-yl]amino]methyl]-1,3-thiazole-2-carboxylic acid.

Molecular Properties

Compound Name4-[[[1-(2-methylpropylamino)-1-oxopropan-2-yl]amino]methyl]-1,3-thiazole-2-carboxylic acid
PubChem CID103262575
Molecular FormulaC12H19N3O3S
Molecular Weight285.37 g/mol
Exact Mass285.11
IUPAC Name4-[[[1-(2-methylpropylamino)-1-oxopropan-2-yl]amino]methyl]-1,3-thiazole-2-carboxylic acid
SMILESCC(C)CNC(=O)C(C)NCc1csc(C(=O)O)n1
InChIInChI=1S/C12H19N3O3S/c1-7(2)4-14-10(16)8(3)13-5-9-6-19-11(15-9)12(17)18/h6-8,13H,4-5H2,1-3H3,(H,14,16)(H,17,18)
InChIKeyJIRXJGPUZYADRU-UHFFFAOYSA-N
XLogP1.09
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.37
LogP ≤ 51.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

4-[[[1-(methylamino)-1-oxopropan-2-yl]amino]methyl]-1,3-thiazole-2-carboxylic acid
CID 103246287
4-[(4-phenylbutan-2-ylamino)methyl]-1,3-thiazole-2-carboxylic acid
CID 103246064
4-[(octan-4-ylamino)methyl]-1,3-thiazole-2-carboxylic acid
CID 114137702
4-[[(2-methyl-1-thiophen-2-ylpropyl)amino]methyl]-1,3-thiazole-2-carboxylic acid
CID 103244696
4-[(heptan-2-ylamino)methyl]-1,3-thiazole-2-carboxylic acid
CID 103247348
4-[(2-propan-2-yloxyethylamino)methyl]-1,3-thiazole-2-carboxylic acid
CID 103266532
4-[(hexan-3-ylamino)methyl]-1,3-thiazole-2-carboxylic acid
CID 103248470
2-[[1-(2-methylpropylamino)-1-oxopropan-2-yl]carbamoyl]-1,3-thiazole-4-carboxylic acid
CID 116697408
4-[(hydroxyamino)methyl]-1,3-thiazole-2-carboxylic acid
CID 103282713
4-[[1-(4-ethylphenyl)ethylamino]methyl]-1,3-thiazole-2-carboxylic acid
CID 103241787
4-[(4-ethylsulfanylbutan-2-ylamino)methyl]-1,3-thiazole-2-carboxylic acid
CID 103268696
4-[(1-piperidin-1-ylpropan-2-ylamino)methyl]-1,3-thiazole-2-carboxylic acid
CID 103247696

Frequently Asked Questions

What is the IUPAC name of 4-[[[1-(2-methylpropylamino)-1-oxopropan-2-yl]amino]methyl]-1,3-thiazole-2-carboxylic acid?
The IUPAC name of 4-[[[1-(2-methylpropylamino)-1-oxopropan-2-yl]amino]methyl]-1,3-thiazole-2-carboxylic acid (CID 103262575) is 4-[[[1-(2-methylpropylamino)-1-oxopropan-2-yl]amino]methyl]-1,3-thiazole-2-carboxylic acid.
What is the SMILES notation for 4-[[[1-(2-methylpropylamino)-1-oxopropan-2-yl]amino]methyl]-1,3-thiazole-2-carboxylic acid?
The canonical SMILES for 4-[[[1-(2-methylpropylamino)-1-oxopropan-2-yl]amino]methyl]-1,3-thiazole-2-carboxylic acid is CC(C)CNC(=O)C(C)NCc1csc(C(=O)O)n1.
What is the InChIKey of 4-[[[1-(2-methylpropylamino)-1-oxopropan-2-yl]amino]methyl]-1,3-thiazole-2-carboxylic acid?
The InChIKey is JIRXJGPUZYADRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O3S/c1-7(2)4-14-10(16)8(3)13-5-9-6-19-11(15-9)12(17)18/h6-8,13H,4-5H2,1-3H3,(H,14,16)(H,17,18).
What are the key properties of 4-[[[1-(2-methylpropylamino)-1-oxopropan-2-yl]amino]methyl]-1,3-thiazole-2-carboxylic acid?
4-[[[1-(2-methylpropylamino)-1-oxopropan-2-yl]amino]methyl]-1,3-thiazole-2-carboxylic acid has a molecular weight of 285.37 g/mol, XLogP of 1.09, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[1-(2-methylpropylamino)-1-oxopropan-2-yl]amino]methyl]-1,3-thiazole-2-carboxylic acid is sourced from PubChem (CID 103262575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).