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

C13H19N3O4S — CID 66388408

IUPAC2-[1-[2-(2-aminoethyl)-1,3-thiazole-4-carbonyl]piperidin-4-yl]oxyacetic acid
SMILESNCCc1nc(C(=O)N2CCC(OCC(=O)O)CC2)cs1
InChIInChI=1S/C13H19N3O4S/c14-4-1-11-15-10(8-21-11)13(19)16-5-2-9(3-6-16)20-7-12(17)18/h8-9H,1-7,14H2,(H,17,18)
InChIKeyBPNNNQHKRJHEMF-UHFFFAOYSA-N
MW313.38 g/mol
LogP0.35
Rot. Bonds6

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

2-[1-[2-(2-aminoethyl)-1,3-thiazole-4-carbonyl]piperidin-4-yl]oxyacetic acid (PubChem CID 66388408) has the molecular formula C13H19N3O4S and a molecular weight of 313.38 g/mol. Its IUPAC name is 2-[1-[2-(2-aminoethyl)-1,3-thiazole-4-carbonyl]piperidin-4-yl]oxyacetic acid.

Molecular Properties

Compound Name2-[1-[2-(2-aminoethyl)-1,3-thiazole-4-carbonyl]piperidin-4-yl]oxyacetic acid
PubChem CID66388408
Molecular FormulaC13H19N3O4S
Molecular Weight313.38 g/mol
Exact Mass313.11
IUPAC Name2-[1-[2-(2-aminoethyl)-1,3-thiazole-4-carbonyl]piperidin-4-yl]oxyacetic acid
SMILESNCCc1nc(C(=O)N2CCC(OCC(=O)O)CC2)cs1
InChIInChI=1S/C13H19N3O4S/c14-4-1-11-15-10(8-21-11)13(19)16-5-2-9(3-6-16)20-7-12(17)18/h8-9H,1-7,14H2,(H,17,18)
InChIKeyBPNNNQHKRJHEMF-UHFFFAOYSA-N
XLogP0.35
TPSA105.75 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 50.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-[1-[2-(2-aminoethyl)-1,3-thiazole-4-carbonyl]piperidin-4-yl]propanoic acid
CID 66389927
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-propan-2-ylpiperidin-1-yl)methanone;hydrochloride
CID 120636454
[2-(aminomethyl)-1,3-thiazol-4-yl]-(4-ethoxypiperidin-1-yl)methanone
CID 66375737
[2-(2-aminoethyl)-1,3-thiazol-4-yl]-(4-ethenylpiperidin-1-yl)methanone
CID 120632496
[2-(2-aminoethyl)-1,3-thiazol-4-yl]-(4-benzylpiperidin-1-yl)methanone
CID 120616229
[2-(2-aminoethyl)-1,3-thiazol-4-yl]-(3-methylpyrrolidin-1-yl)methanone;hydrochloride
CID 120625539
[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-(2-aminoethyl)-1,3-thiazol-4-yl]-[3-[2-(diethylamino)ethoxy]pyrrolidin-1-yl]methanone;dihydrochloride
CID 120647544
3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-[2-(2-aminoethyl)-1,3-thiazol-4-yl]methanone
CID 66390979
2-[1-(thiadiazole-4-carbonyl)piperidin-4-yl]oxyacetic acid
CID 65214503

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-(2-aminoethyl)-1,3-thiazole-4-carbonyl]piperidin-4-yl]oxyacetic acid?
The IUPAC name of 2-[1-[2-(2-aminoethyl)-1,3-thiazole-4-carbonyl]piperidin-4-yl]oxyacetic acid (CID 66388408) is 2-[1-[2-(2-aminoethyl)-1,3-thiazole-4-carbonyl]piperidin-4-yl]oxyacetic acid.
What is the SMILES notation for 2-[1-[2-(2-aminoethyl)-1,3-thiazole-4-carbonyl]piperidin-4-yl]oxyacetic acid?
The canonical SMILES for 2-[1-[2-(2-aminoethyl)-1,3-thiazole-4-carbonyl]piperidin-4-yl]oxyacetic acid is NCCc1nc(C(=O)N2CCC(OCC(=O)O)CC2)cs1.
What is the InChIKey of 2-[1-[2-(2-aminoethyl)-1,3-thiazole-4-carbonyl]piperidin-4-yl]oxyacetic acid?
The InChIKey is BPNNNQHKRJHEMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O4S/c14-4-1-11-15-10(8-21-11)13(19)16-5-2-9(3-6-16)20-7-12(17)18/h8-9H,1-7,14H2,(H,17,18).
What are the key properties of 2-[1-[2-(2-aminoethyl)-1,3-thiazole-4-carbonyl]piperidin-4-yl]oxyacetic acid?
2-[1-[2-(2-aminoethyl)-1,3-thiazole-4-carbonyl]piperidin-4-yl]oxyacetic acid has a molecular weight of 313.38 g/mol, XLogP of 0.35, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-(2-aminoethyl)-1,3-thiazole-4-carbonyl]piperidin-4-yl]oxyacetic acid is sourced from PubChem (CID 66388408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).