2-[2-[2-(diethylamino)ethylcarbamoylamino]ethyl]-1,3-thiazole-4-carboxylic acid

C13H22N4O3S — CID 66373322

IUPAC2-[2-[2-(diethylamino)ethylcarbamoylamino]ethyl]-1,3-thiazole-4-carboxylic acid
SMILESCCN(CC)CCNC(=O)NCCc1nc(C(=O)O)cs1
InChIInChI=1S/C13H22N4O3S/c1-3-17(4-2)8-7-15-13(20)14-6-5-11-16-10(9-21-11)12(18)19/h9H,3-8H2,1-2H3,(H,18,19)(H2,14,15,20)
InChIKeyNPMYWLBTAVMJAI-UHFFFAOYSA-N
MW314.41 g/mol
LogP1.02
Rot. Bonds9

About 2-[2-[2-(diethylamino)ethylcarbamoylamino]ethyl]-1,3-thiazole-4-carboxylic acid

2-[2-[2-(diethylamino)ethylcarbamoylamino]ethyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 66373322) has the molecular formula C13H22N4O3S and a molecular weight of 314.41 g/mol. Its IUPAC name is 2-[2-[2-(diethylamino)ethylcarbamoylamino]ethyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[2-[2-(diethylamino)ethylcarbamoylamino]ethyl]-1,3-thiazole-4-carboxylic acid
PubChem CID66373322
Molecular FormulaC13H22N4O3S
Molecular Weight314.41 g/mol
Exact Mass314.14
IUPAC Name2-[2-[2-(diethylamino)ethylcarbamoylamino]ethyl]-1,3-thiazole-4-carboxylic acid
SMILESCCN(CC)CCNC(=O)NCCc1nc(C(=O)O)cs1
InChIInChI=1S/C13H22N4O3S/c1-3-17(4-2)8-7-15-13(20)14-6-5-11-16-10(9-21-11)12(18)19/h9H,3-8H2,1-2H3,(H,18,19)(H2,14,15,20)
InChIKeyNPMYWLBTAVMJAI-UHFFFAOYSA-N
XLogP1.02
TPSA94.56 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 51.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-(dipropylcarbamoylamino)ethyl]-1,3-thiazole-4-carboxylic acid
CID 66373894
2-(2-aminoethyl)-N-[2-(diethylamino)ethyl]-1,3-thiazole-4-carboxamide;dihydrochloride
CID 120639262
2-[(propylcarbamoylamino)methyl]-1,3-thiazole-4-carboxylic acid
CID 66380294
2-[2-(3-methylbutan-2-ylcarbamoylamino)ethyl]-1,3-thiazole-4-carboxylic acid
CID 66372749
2-[2-[[2-ethoxyethyl(ethyl)carbamoyl]amino]ethyl]-1,3-thiazole-4-carboxylic acid
CID 66374539
2-[2-(5-methylhexan-2-ylcarbamoylamino)ethyl]-1,3-thiazole-4-carboxylic acid
CID 66372628
2-[2-[[ethyl(2-methylprop-2-enyl)carbamoyl]amino]ethyl]-1,3-thiazole-4-carboxylic acid
CID 66374854
1-[2-[2-(diethylamino)ethyl]-1,3-thiazol-4-yl]ethanone
CID 64544411
2-[2-[(4-methylphenyl)carbamoylamino]ethyl]-1,3-thiazole-4-carboxylic acid
CID 66372558
2-[2-(cyclobutylmethylcarbamoylamino)ethyl]-1,3-thiazole-4-carboxylic acid
CID 66374104
2-[2-[(5-methylthiophen-2-yl)methylcarbamoylamino]ethyl]-1,3-thiazole-4-carboxylic acid
CID 66374533
2-[2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylcarbamoylamino]ethyl]-1,3-thiazole-4-carboxylic acid
CID 66375498

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(diethylamino)ethylcarbamoylamino]ethyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[2-[2-(diethylamino)ethylcarbamoylamino]ethyl]-1,3-thiazole-4-carboxylic acid (CID 66373322) is 2-[2-[2-(diethylamino)ethylcarbamoylamino]ethyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[2-[2-(diethylamino)ethylcarbamoylamino]ethyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[2-[2-(diethylamino)ethylcarbamoylamino]ethyl]-1,3-thiazole-4-carboxylic acid is CCN(CC)CCNC(=O)NCCc1nc(C(=O)O)cs1.
What is the InChIKey of 2-[2-[2-(diethylamino)ethylcarbamoylamino]ethyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is NPMYWLBTAVMJAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O3S/c1-3-17(4-2)8-7-15-13(20)14-6-5-11-16-10(9-21-11)12(18)19/h9H,3-8H2,1-2H3,(H,18,19)(H2,14,15,20).
What are the key properties of 2-[2-[2-(diethylamino)ethylcarbamoylamino]ethyl]-1,3-thiazole-4-carboxylic acid?
2-[2-[2-(diethylamino)ethylcarbamoylamino]ethyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 314.41 g/mol, XLogP of 1.02, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(diethylamino)ethylcarbamoylamino]ethyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 66373322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).