2-[1-[[[2-(dimethylamino)-2-oxoethyl]-methylcarbamoyl]amino]ethyl]-1,3-thiazole-4-carboxylic acid

C12H18N4O4S — CID 66372952

IUPAC2-[1-[[[2-(dimethylamino)-2-oxoethyl]-methylcarbamoyl]amino]ethyl]-1,3-thiazole-4-carboxylic acid
SMILESCC(NC(=O)N(C)CC(=O)N(C)C)c1nc(C(=O)O)cs1
InChIInChI=1S/C12H18N4O4S/c1-7(10-14-8(6-21-10)11(18)19)13-12(20)16(4)5-9(17)15(2)3/h6-7H,5H2,1-4H3,(H,13,20)(H,18,19)
InChIKeyQHCBGLPHBRKBJT-UHFFFAOYSA-N
MW314.37 g/mol
LogP0.63
Rot. Bonds5

About 2-[1-[[[2-(dimethylamino)-2-oxoethyl]-methylcarbamoyl]amino]ethyl]-1,3-thiazole-4-carboxylic acid

2-[1-[[[2-(dimethylamino)-2-oxoethyl]-methylcarbamoyl]amino]ethyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 66372952) has the molecular formula C12H18N4O4S and a molecular weight of 314.37 g/mol. Its IUPAC name is 2-[1-[[[2-(dimethylamino)-2-oxoethyl]-methylcarbamoyl]amino]ethyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[1-[[[2-(dimethylamino)-2-oxoethyl]-methylcarbamoyl]amino]ethyl]-1,3-thiazole-4-carboxylic acid
PubChem CID66372952
Molecular FormulaC12H18N4O4S
Molecular Weight314.37 g/mol
Exact Mass314.10
IUPAC Name2-[1-[[[2-(dimethylamino)-2-oxoethyl]-methylcarbamoyl]amino]ethyl]-1,3-thiazole-4-carboxylic acid
SMILESCC(NC(=O)N(C)CC(=O)N(C)C)c1nc(C(=O)O)cs1
InChIInChI=1S/C12H18N4O4S/c1-7(10-14-8(6-21-10)11(18)19)13-12(20)16(4)5-9(17)15(2)3/h6-7H,5H2,1-4H3,(H,13,20)(H,18,19)
InChIKeyQHCBGLPHBRKBJT-UHFFFAOYSA-N
XLogP0.63
TPSA102.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.37
LogP ≤ 50.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[1-[[(2-ethoxy-2-oxoethyl)-methylcarbamoyl]amino]ethyl]-1,3-thiazole-4-carboxylic acid
CID 66374134
2-[1-[[cyclobutylmethyl(methyl)carbamoyl]amino]ethyl]-1,3-thiazole-4-carboxylic acid
CID 66374345
2-[1-[[methyl(2-methylbutan-2-yl)carbamoyl]amino]ethyl]-1,3-thiazole-4-carboxylic acid
CID 66372818
2-[2-[[[2-(dimethylamino)-2-oxoethyl]-methylcarbamoyl]amino]ethyl]-1,3-thiazole-4-carboxylic acid
CID 66372953
2-[1-[(2-ethoxyacetyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid
CID 66379813
2-[1-[3-(ethylamino)propanoylamino]ethyl]-1,3-thiazole-4-carboxylic acid
CID 66379246
2-[1-(methylamino)ethyl]-1,3-thiazole-4-carboxylic acid
CID 105442108
2-[1-(prop-2-enoylamino)ethyl]-1,3-thiazole-4-carboxylic acid
CID 66379617
2-[1-[3-(2,2,2-trifluoroethoxy)propanoylamino]ethyl]-1,3-thiazole-4-carboxylic acid
CID 66372493
2-[1-[3-(cyclopropylamino)propanoylamino]ethyl]-1,3-thiazole-4-carboxylic acid
CID 66379233
2-[1-[(6-amino-2-methylheptanoyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid
CID 66379821
2-[(1S)-1-[[2-[(1S)-1-aminoethyl]-1,3-thiazole-4-carbonyl]amino]ethyl]-1,3-thiazole-4-carboxylic acid;hydrochloride
CID 16720895

Frequently Asked Questions

What is the IUPAC name of 2-[1-[[[2-(dimethylamino)-2-oxoethyl]-methylcarbamoyl]amino]ethyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[1-[[[2-(dimethylamino)-2-oxoethyl]-methylcarbamoyl]amino]ethyl]-1,3-thiazole-4-carboxylic acid (CID 66372952) is 2-[1-[[[2-(dimethylamino)-2-oxoethyl]-methylcarbamoyl]amino]ethyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[1-[[[2-(dimethylamino)-2-oxoethyl]-methylcarbamoyl]amino]ethyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[1-[[[2-(dimethylamino)-2-oxoethyl]-methylcarbamoyl]amino]ethyl]-1,3-thiazole-4-carboxylic acid is CC(NC(=O)N(C)CC(=O)N(C)C)c1nc(C(=O)O)cs1.
What is the InChIKey of 2-[1-[[[2-(dimethylamino)-2-oxoethyl]-methylcarbamoyl]amino]ethyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is QHCBGLPHBRKBJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O4S/c1-7(10-14-8(6-21-10)11(18)19)13-12(20)16(4)5-9(17)15(2)3/h6-7H,5H2,1-4H3,(H,13,20)(H,18,19).
What are the key properties of 2-[1-[[[2-(dimethylamino)-2-oxoethyl]-methylcarbamoyl]amino]ethyl]-1,3-thiazole-4-carboxylic acid?
2-[1-[[[2-(dimethylamino)-2-oxoethyl]-methylcarbamoyl]amino]ethyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 314.37 g/mol, XLogP of 0.63, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[[2-(dimethylamino)-2-oxoethyl]-methylcarbamoyl]amino]ethyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 66372952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).