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

C12H18N4O4S — CID 66372953

IUPAC2-[2-[[[2-(dimethylamino)-2-oxoethyl]-methylcarbamoyl]amino]ethyl]-1,3-thiazole-4-carboxylic acid
SMILESCN(C)C(=O)CN(C)C(=O)NCCc1nc(C(=O)O)cs1
InChIInChI=1S/C12H18N4O4S/c1-15(2)10(17)6-16(3)12(20)13-5-4-9-14-8(7-21-9)11(18)19/h7H,4-6H2,1-3H3,(H,13,20)(H,18,19)
InChIKeyVQIICTQPPXDCCO-UHFFFAOYSA-N
MW314.37 g/mol
LogP0.11
Rot. Bonds6

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

2-[2-[[[2-(dimethylamino)-2-oxoethyl]-methylcarbamoyl]amino]ethyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 66372953) has the molecular formula C12H18N4O4S and a molecular weight of 314.37 g/mol. Its IUPAC name is 2-[2-[[[2-(dimethylamino)-2-oxoethyl]-methylcarbamoyl]amino]ethyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[2-[[[2-(dimethylamino)-2-oxoethyl]-methylcarbamoyl]amino]ethyl]-1,3-thiazole-4-carboxylic acid
PubChem CID66372953
Molecular FormulaC12H18N4O4S
Molecular Weight314.37 g/mol
Exact Mass314.10
IUPAC Name2-[2-[[[2-(dimethylamino)-2-oxoethyl]-methylcarbamoyl]amino]ethyl]-1,3-thiazole-4-carboxylic acid
SMILESCN(C)C(=O)CN(C)C(=O)NCCc1nc(C(=O)O)cs1
InChIInChI=1S/C12H18N4O4S/c1-15(2)10(17)6-16(3)12(20)13-5-4-9-14-8(7-21-9)11(18)19/h7H,4-6H2,1-3H3,(H,13,20)(H,18,19)
InChIKeyVQIICTQPPXDCCO-UHFFFAOYSA-N
XLogP0.11
TPSA102.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.37
LogP ≤ 50.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-[[(3-methoxy-3-oxopropyl)-methylcarbamoyl]amino]ethyl]-1,3-thiazole-4-carboxylic acid
CID 66373755
2-[2-[[cyclopropylmethyl(methyl)carbamoyl]amino]ethyl]-1,3-thiazole-4-carboxylic acid
CID 66373922
2-[2-[[methyl(2-methylsulfonylethyl)carbamoyl]amino]ethyl]-1,3-thiazole-4-carboxylic acid
CID 79845199
2-[2-[[(3-hydroxycyclobutyl)methyl-methylcarbamoyl]amino]ethyl]-1,3-thiazole-4-carboxylic acid
CID 66373206
2-[methyl-[2-(4-methyl-1,3-thiazol-2-yl)ethylcarbamoyl]amino]acetic acid
CID 63240803
2-[2-(dipropylcarbamoylamino)ethyl]-1,3-thiazole-4-carboxylic acid
CID 66373894
2-[2-[[ethyl(2-methylprop-2-enyl)carbamoyl]amino]ethyl]-1,3-thiazole-4-carboxylic acid
CID 66374854
2-[1-[[[2-(dimethylamino)-2-oxoethyl]-methylcarbamoyl]amino]ethyl]-1,3-thiazole-4-carboxylic acid
CID 66372952
2-[2-[[2-ethoxyethyl(ethyl)carbamoyl]amino]ethyl]-1,3-thiazole-4-carboxylic acid
CID 66374539
2-[2-(3-aminopropanoylamino)ethyl]-1,3-thiazole-4-carboxylic acid
CID 66374025
2-[2-[(2-ethoxy-2-oxoacetyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid
CID 110461569
2-[[[(2-hydroxy-2-methylpropyl)-methylcarbamoyl]amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 79376567

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[[2-(dimethylamino)-2-oxoethyl]-methylcarbamoyl]amino]ethyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[2-[[[2-(dimethylamino)-2-oxoethyl]-methylcarbamoyl]amino]ethyl]-1,3-thiazole-4-carboxylic acid (CID 66372953) is 2-[2-[[[2-(dimethylamino)-2-oxoethyl]-methylcarbamoyl]amino]ethyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[2-[[[2-(dimethylamino)-2-oxoethyl]-methylcarbamoyl]amino]ethyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[2-[[[2-(dimethylamino)-2-oxoethyl]-methylcarbamoyl]amino]ethyl]-1,3-thiazole-4-carboxylic acid is CN(C)C(=O)CN(C)C(=O)NCCc1nc(C(=O)O)cs1.
What is the InChIKey of 2-[2-[[[2-(dimethylamino)-2-oxoethyl]-methylcarbamoyl]amino]ethyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is VQIICTQPPXDCCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O4S/c1-15(2)10(17)6-16(3)12(20)13-5-4-9-14-8(7-21-9)11(18)19/h7H,4-6H2,1-3H3,(H,13,20)(H,18,19).
What are the key properties of 2-[2-[[[2-(dimethylamino)-2-oxoethyl]-methylcarbamoyl]amino]ethyl]-1,3-thiazole-4-carboxylic acid?
2-[2-[[[2-(dimethylamino)-2-oxoethyl]-methylcarbamoyl]amino]ethyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 314.37 g/mol, XLogP of 0.11, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[[2-(dimethylamino)-2-oxoethyl]-methylcarbamoyl]amino]ethyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 66372953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).