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

C12H17N3O3S — CID 66374104

IUPAC2-[2-(cyclobutylmethylcarbamoylamino)ethyl]-1,3-thiazole-4-carboxylic acid
SMILESO=C(NCCc1nc(C(=O)O)cs1)NCC1CCC1
InChIInChI=1S/C12H17N3O3S/c16-11(17)9-7-19-10(15-9)4-5-13-12(18)14-6-8-2-1-3-8/h7-8H,1-6H2,(H,16,17)(H2,13,14,18)
InChIKeyRXNRPQMVIIFRBE-UHFFFAOYSA-N
MW283.35 g/mol
LogP1.48
Rot. Bonds6

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

2-[2-(cyclobutylmethylcarbamoylamino)ethyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 66374104) has the molecular formula C12H17N3O3S and a molecular weight of 283.35 g/mol. Its IUPAC name is 2-[2-(cyclobutylmethylcarbamoylamino)ethyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[2-(cyclobutylmethylcarbamoylamino)ethyl]-1,3-thiazole-4-carboxylic acid
PubChem CID66374104
Molecular FormulaC12H17N3O3S
Molecular Weight283.35 g/mol
Exact Mass283.10
IUPAC Name2-[2-(cyclobutylmethylcarbamoylamino)ethyl]-1,3-thiazole-4-carboxylic acid
SMILESO=C(NCCc1nc(C(=O)O)cs1)NCC1CCC1
InChIInChI=1S/C12H17N3O3S/c16-11(17)9-7-19-10(15-9)4-5-13-12(18)14-6-8-2-1-3-8/h7-8H,1-6H2,(H,16,17)(H2,13,14,18)
InChIKeyRXNRPQMVIIFRBE-UHFFFAOYSA-N
XLogP1.48
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.35
LogP ≤ 51.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(cyclobutylmethylcarbamoylamino)methyl]-1,3-thiazole-4-carboxylic acid
CID 66379771
2-[2-[2-(oxolan-2-yl)ethylcarbamoylamino]ethyl]-1,3-thiazole-4-carboxylic acid
CID 66374334
2-[2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonylamino)ethyl]-1,3-thiazole-4-carboxylic acid
CID 115560786
2-[(cyclobutylcarbamoylamino)methyl]-1,3-thiazole-4-carboxylic acid
CID 66381336
2-[2-[(2,2-dimethylcyclopropyl)carbamoylamino]ethyl]-1,3-thiazole-4-carboxylic acid
CID 66372807
2-[2-[2-(diethylamino)ethylcarbamoylamino]ethyl]-1,3-thiazole-4-carboxylic acid
CID 66373322
2-[[[2-(cyclopropylmethylamino)acetyl]amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 66380513
2-[2-[[cyclopropylmethyl(methyl)carbamoyl]amino]ethyl]-1,3-thiazole-4-carboxylic acid
CID 66373922
2-[[2-(cyclopenten-1-yl)ethylcarbamoylamino]methyl]-1,3-thiazole-4-carboxylic acid
CID 106178511
2-[2-(piperidine-2-carbonylamino)ethyl]-1,3-thiazole-4-carboxylic acid
CID 66374029
2-[2-(3-methylbutan-2-ylcarbamoylamino)ethyl]-1,3-thiazole-4-carboxylic acid
CID 66372749
2-[[(2-cyclopentyloxyacetyl)amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 119244819

Frequently Asked Questions

What is the IUPAC name of 2-[2-(cyclobutylmethylcarbamoylamino)ethyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[2-(cyclobutylmethylcarbamoylamino)ethyl]-1,3-thiazole-4-carboxylic acid (CID 66374104) is 2-[2-(cyclobutylmethylcarbamoylamino)ethyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[2-(cyclobutylmethylcarbamoylamino)ethyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[2-(cyclobutylmethylcarbamoylamino)ethyl]-1,3-thiazole-4-carboxylic acid is O=C(NCCc1nc(C(=O)O)cs1)NCC1CCC1.
What is the InChIKey of 2-[2-(cyclobutylmethylcarbamoylamino)ethyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is RXNRPQMVIIFRBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O3S/c16-11(17)9-7-19-10(15-9)4-5-13-12(18)14-6-8-2-1-3-8/h7-8H,1-6H2,(H,16,17)(H2,13,14,18).
What are the key properties of 2-[2-(cyclobutylmethylcarbamoylamino)ethyl]-1,3-thiazole-4-carboxylic acid?
2-[2-(cyclobutylmethylcarbamoylamino)ethyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 283.35 g/mol, XLogP of 1.48, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(cyclobutylmethylcarbamoylamino)ethyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 66374104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).