3-[1-[2-(aminomethyl)-1,3-thiazole-4-carbonyl]piperidin-3-yl]butanoic acid

C14H21N3O3S — CID 81047506

IUPAC3-[1-[2-(aminomethyl)-1,3-thiazole-4-carbonyl]piperidin-3-yl]butanoic acid
SMILESCC(CC(=O)O)C1CCCN(C(=O)c2csc(CN)n2)C1
InChIInChI=1S/C14H21N3O3S/c1-9(5-13(18)19)10-3-2-4-17(7-10)14(20)11-8-21-12(6-15)16-11/h8-10H,2-7,15H2,1H3,(H,18,19)
InChIKeyFBMJBICGVLGNPE-UHFFFAOYSA-N
MW311.41 g/mol
LogP1.56
Rot. Bonds5

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

3-[1-[2-(aminomethyl)-1,3-thiazole-4-carbonyl]piperidin-3-yl]butanoic acid (PubChem CID 81047506) has the molecular formula C14H21N3O3S and a molecular weight of 311.41 g/mol. Its IUPAC name is 3-[1-[2-(aminomethyl)-1,3-thiazole-4-carbonyl]piperidin-3-yl]butanoic acid.

Molecular Properties

Compound Name3-[1-[2-(aminomethyl)-1,3-thiazole-4-carbonyl]piperidin-3-yl]butanoic acid
PubChem CID81047506
Molecular FormulaC14H21N3O3S
Molecular Weight311.41 g/mol
Exact Mass311.13
IUPAC Name3-[1-[2-(aminomethyl)-1,3-thiazole-4-carbonyl]piperidin-3-yl]butanoic acid
SMILESCC(CC(=O)O)C1CCCN(C(=O)c2csc(CN)n2)C1
InChIInChI=1S/C14H21N3O3S/c1-9(5-13(18)19)10-3-2-4-17(7-10)14(20)11-8-21-12(6-15)16-11/h8-10H,2-7,15H2,1H3,(H,18,19)
InChIKeyFBMJBICGVLGNPE-UHFFFAOYSA-N
XLogP1.56
TPSA96.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.41
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(aminomethyl)-1,3-thiazol-4-yl]-[3-(2-methylpropyl)piperidin-1-yl]methanone
CID 119807837
[2-(aminomethyl)-1,3-thiazol-4-yl]-[3-(2-methylpropyl)piperidin-1-yl]methanone;hydrochloride
CID 119807836
1-[2-(aminomethyl)-1,3-thiazole-4-carbonyl]-N-pentan-2-ylpiperidine-3-carboxamide
CID 119763251
[3-(1-aminoethyl)piperidin-1-yl]-(2-benzyl-1,3-thiazol-4-yl)methanone
CID 119593496
3-[1-(5-iodothiophene-3-carbonyl)piperidin-3-yl]butanoic acid
CID 81046340
[2-(aminomethyl)-1,3-thiazol-4-yl]-(3-hydroxypyrrolidin-1-yl)methanone
CID 66379644
3-[1-(6-oxo-1H-pyridazine-3-carbonyl)piperidin-3-yl]butanoic acid
CID 81043427
3-[1-(pyridine-4-carbonyl)piperidin-3-yl]butanoic acid
CID 81046489
N-[[1-[2-(aminomethyl)-1,3-thiazole-4-carbonyl]piperidin-3-yl]methyl]methanesulfonamide
CID 66375528
N-[1-[2-(aminomethyl)-1,3-thiazole-4-carbonyl]piperidin-4-yl]-2-methylpropanamide
CID 66377271
N-[1-[2-(aminomethyl)-1,3-thiazole-4-carbonyl]pyrrolidin-3-yl]acetamide
CID 113402246
[2-(aminomethyl)-1,3-thiazol-4-yl]-(3-methoxypyrrolidin-1-yl)methanone
CID 103532978

Frequently Asked Questions

What is the IUPAC name of 3-[1-[2-(aminomethyl)-1,3-thiazole-4-carbonyl]piperidin-3-yl]butanoic acid?
The IUPAC name of 3-[1-[2-(aminomethyl)-1,3-thiazole-4-carbonyl]piperidin-3-yl]butanoic acid (CID 81047506) is 3-[1-[2-(aminomethyl)-1,3-thiazole-4-carbonyl]piperidin-3-yl]butanoic acid.
What is the SMILES notation for 3-[1-[2-(aminomethyl)-1,3-thiazole-4-carbonyl]piperidin-3-yl]butanoic acid?
The canonical SMILES for 3-[1-[2-(aminomethyl)-1,3-thiazole-4-carbonyl]piperidin-3-yl]butanoic acid is CC(CC(=O)O)C1CCCN(C(=O)c2csc(CN)n2)C1.
What is the InChIKey of 3-[1-[2-(aminomethyl)-1,3-thiazole-4-carbonyl]piperidin-3-yl]butanoic acid?
The InChIKey is FBMJBICGVLGNPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O3S/c1-9(5-13(18)19)10-3-2-4-17(7-10)14(20)11-8-21-12(6-15)16-11/h8-10H,2-7,15H2,1H3,(H,18,19).
What are the key properties of 3-[1-[2-(aminomethyl)-1,3-thiazole-4-carbonyl]piperidin-3-yl]butanoic acid?
3-[1-[2-(aminomethyl)-1,3-thiazole-4-carbonyl]piperidin-3-yl]butanoic acid has a molecular weight of 311.41 g/mol, XLogP of 1.56, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[2-(aminomethyl)-1,3-thiazole-4-carbonyl]piperidin-3-yl]butanoic acid is sourced from PubChem (CID 81047506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).