3-[1-[2-(2-aminoethyl)-1,3-thiazole-4-carbonyl]piperidin-4-yl]propanoic acid

C14H21N3O3S — CID 66389927

IUPAC3-[1-[2-(2-aminoethyl)-1,3-thiazole-4-carbonyl]piperidin-4-yl]propanoic acid
SMILESNCCc1nc(C(=O)N2CCC(CCC(=O)O)CC2)cs1
InChIInChI=1S/C14H21N3O3S/c15-6-3-12-16-11(9-21-12)14(20)17-7-4-10(5-8-17)1-2-13(18)19/h9-10H,1-8,15H2,(H,18,19)
InChIKeyLHFJZDLKEBCANI-UHFFFAOYSA-N
MW311.41 g/mol
LogP1.36
Rot. Bonds6

About 3-[1-[2-(2-aminoethyl)-1,3-thiazole-4-carbonyl]piperidin-4-yl]propanoic acid

3-[1-[2-(2-aminoethyl)-1,3-thiazole-4-carbonyl]piperidin-4-yl]propanoic acid (PubChem CID 66389927) has the molecular formula C14H21N3O3S and a molecular weight of 311.41 g/mol. Its IUPAC name is 3-[1-[2-(2-aminoethyl)-1,3-thiazole-4-carbonyl]piperidin-4-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-[2-(2-aminoethyl)-1,3-thiazole-4-carbonyl]piperidin-4-yl]propanoic acid
PubChem CID66389927
Molecular FormulaC14H21N3O3S
Molecular Weight311.41 g/mol
Exact Mass311.13
IUPAC Name3-[1-[2-(2-aminoethyl)-1,3-thiazole-4-carbonyl]piperidin-4-yl]propanoic acid
SMILESNCCc1nc(C(=O)N2CCC(CCC(=O)O)CC2)cs1
InChIInChI=1S/C14H21N3O3S/c15-6-3-12-16-11(9-21-12)14(20)17-7-4-10(5-8-17)1-2-13(18)19/h9-10H,1-8,15H2,(H,18,19)
InChIKeyLHFJZDLKEBCANI-UHFFFAOYSA-N
XLogP1.36
TPSA96.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.41
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[1-[2-(2-aminoethyl)-1,3-thiazole-4-carbonyl]pyrrolidin-3-yl]acetic acid
CID 66390543
[2-(2-aminoethyl)-1,3-thiazol-4-yl]-(4-benzylpiperidin-1-yl)methanone
CID 120616229
[2-(2-aminoethyl)-1,3-thiazol-4-yl]-(4-benzylpiperidin-1-yl)methanone;hydrochloride
CID 120616228
[2-(2-aminoethyl)-1,3-thiazol-4-yl]-(4-ethylazepan-1-yl)methanone
CID 66390147
2-[1-[2-(2-aminoethyl)-1,3-thiazole-4-carbonyl]piperidin-4-yl]oxyacetic acid
CID 66388408
[2-(2-aminoethyl)-1,3-thiazol-4-yl]-(4-ethenylpiperidin-1-yl)methanone
CID 120632496
[2-(2-aminoethyl)-1,3-thiazol-4-yl]-(4-propan-2-ylpiperidin-1-yl)methanone;hydrochloride
CID 120636454
[2-(2-aminoethyl)-1,3-thiazol-4-yl]-(3-methylpyrrolidin-1-yl)methanone;hydrochloride
CID 120625539
3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-[2-(2-aminoethyl)-1,3-thiazol-4-yl]methanone
CID 66390979
1-[4-[2-(2-aminoethyl)-1,3-thiazole-4-carbonyl]piperazin-1-yl]-2-cyclohexylethanone;hydrochloride
CID 120629970
[2-(2-aminoethyl)-1,3-thiazol-4-yl]-[4-(cyclohexylmethyl)piperazin-1-yl]methanone;dihydrochloride
CID 120641312
[4-(2-aminoethyl)piperidin-1-yl]-(2-methyl-1,3-thiazol-4-yl)methanone
CID 65199184

Frequently Asked Questions

What is the IUPAC name of 3-[1-[2-(2-aminoethyl)-1,3-thiazole-4-carbonyl]piperidin-4-yl]propanoic acid?
The IUPAC name of 3-[1-[2-(2-aminoethyl)-1,3-thiazole-4-carbonyl]piperidin-4-yl]propanoic acid (CID 66389927) is 3-[1-[2-(2-aminoethyl)-1,3-thiazole-4-carbonyl]piperidin-4-yl]propanoic acid.
What is the SMILES notation for 3-[1-[2-(2-aminoethyl)-1,3-thiazole-4-carbonyl]piperidin-4-yl]propanoic acid?
The canonical SMILES for 3-[1-[2-(2-aminoethyl)-1,3-thiazole-4-carbonyl]piperidin-4-yl]propanoic acid is NCCc1nc(C(=O)N2CCC(CCC(=O)O)CC2)cs1.
What is the InChIKey of 3-[1-[2-(2-aminoethyl)-1,3-thiazole-4-carbonyl]piperidin-4-yl]propanoic acid?
The InChIKey is LHFJZDLKEBCANI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O3S/c15-6-3-12-16-11(9-21-12)14(20)17-7-4-10(5-8-17)1-2-13(18)19/h9-10H,1-8,15H2,(H,18,19).
What are the key properties of 3-[1-[2-(2-aminoethyl)-1,3-thiazole-4-carbonyl]piperidin-4-yl]propanoic acid?
3-[1-[2-(2-aminoethyl)-1,3-thiazole-4-carbonyl]piperidin-4-yl]propanoic acid has a molecular weight of 311.41 g/mol, XLogP of 1.36, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[2-(2-aminoethyl)-1,3-thiazole-4-carbonyl]piperidin-4-yl]propanoic acid is sourced from PubChem (CID 66389927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).