2-[2-[2-(azetidin-3-yl)propanoylamino]ethyl]-1,3-thiazole-4-carboxylic acid

C12H17N3O3S — CID 116678321

IUPAC2-[2-[2-(azetidin-3-yl)propanoylamino]ethyl]-1,3-thiazole-4-carboxylic acid
SMILESCC(C(=O)NCCc1nc(C(=O)O)cs1)C1CNC1
InChIInChI=1S/C12H17N3O3S/c1-7(8-4-13-5-8)11(16)14-3-2-10-15-9(6-19-10)12(17)18/h6-8,13H,2-5H2,1H3,(H,14,16)(H,17,18)
InChIKeyPNPAOLMFHZIEON-UHFFFAOYSA-N
MW283.35 g/mol
LogP0.36
Rot. Bonds6

About 2-[2-[2-(azetidin-3-yl)propanoylamino]ethyl]-1,3-thiazole-4-carboxylic acid

2-[2-[2-(azetidin-3-yl)propanoylamino]ethyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 116678321) has the molecular formula C12H17N3O3S and a molecular weight of 283.35 g/mol. Its IUPAC name is 2-[2-[2-(azetidin-3-yl)propanoylamino]ethyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[2-[2-(azetidin-3-yl)propanoylamino]ethyl]-1,3-thiazole-4-carboxylic acid
PubChem CID116678321
Molecular FormulaC12H17N3O3S
Molecular Weight283.35 g/mol
Exact Mass283.10
IUPAC Name2-[2-[2-(azetidin-3-yl)propanoylamino]ethyl]-1,3-thiazole-4-carboxylic acid
SMILESCC(C(=O)NCCc1nc(C(=O)O)cs1)C1CNC1
InChIInChI=1S/C12H17N3O3S/c1-7(8-4-13-5-8)11(16)14-3-2-10-15-9(6-19-10)12(17)18/h6-8,13H,2-5H2,1H3,(H,14,16)(H,17,18)
InChIKeyPNPAOLMFHZIEON-UHFFFAOYSA-N
XLogP0.36
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.35
LogP ≤ 50.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-[[3-(ethylamino)-2-methylpropanoyl]amino]ethyl]-1,3-thiazole-4-carboxylic acid
CID 66374035
2-[2-(3-methylbutan-2-ylcarbamoylamino)ethyl]-1,3-thiazole-4-carboxylic acid
CID 66372749
2-[2-(5-methylhexan-2-ylcarbamoylamino)ethyl]-1,3-thiazole-4-carboxylic acid
CID 66372628
2-[2-(2-methylpropoxycarbonylamino)ethyl]-1,3-thiazole-4-carboxylic acid
CID 66373321
2-[2-(piperidine-2-carbonylamino)ethyl]-1,3-thiazole-4-carboxylic acid
CID 66374029
N-[2-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-2-(oxan-4-yl)propanamide
CID 126795411
2-[2-[(2,2-dimethylcyclopropyl)carbamoylamino]ethyl]-1,3-thiazole-4-carboxylic acid
CID 66372807
N-(4-acetyl-1,3-thiazol-2-yl)-2-(azetidin-3-yl)propanamide
CID 116678104
2-[2-[[cyclopropylmethyl(methyl)carbamoyl]amino]ethyl]-1,3-thiazole-4-carboxylic acid
CID 66373922
2-[2-(cyclobutylmethylcarbamoylamino)ethyl]-1,3-thiazole-4-carboxylic acid
CID 66374104
2-[(2-methylbutanoylamino)methyl]-1,3-thiazole-4-carboxylic acid
CID 66379680
2-[(2,3-dimethylbutanoylamino)methyl]-1,3-thiazole-4-carboxylic acid
CID 66380846

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(azetidin-3-yl)propanoylamino]ethyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[2-[2-(azetidin-3-yl)propanoylamino]ethyl]-1,3-thiazole-4-carboxylic acid (CID 116678321) is 2-[2-[2-(azetidin-3-yl)propanoylamino]ethyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[2-[2-(azetidin-3-yl)propanoylamino]ethyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[2-[2-(azetidin-3-yl)propanoylamino]ethyl]-1,3-thiazole-4-carboxylic acid is CC(C(=O)NCCc1nc(C(=O)O)cs1)C1CNC1.
What is the InChIKey of 2-[2-[2-(azetidin-3-yl)propanoylamino]ethyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is PNPAOLMFHZIEON-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O3S/c1-7(8-4-13-5-8)11(16)14-3-2-10-15-9(6-19-10)12(17)18/h6-8,13H,2-5H2,1H3,(H,14,16)(H,17,18).
What are the key properties of 2-[2-[2-(azetidin-3-yl)propanoylamino]ethyl]-1,3-thiazole-4-carboxylic acid?
2-[2-[2-(azetidin-3-yl)propanoylamino]ethyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 283.35 g/mol, XLogP of 0.36, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(azetidin-3-yl)propanoylamino]ethyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 116678321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).