1-[2-(2-aminoethyl)-1,3-thiazole-4-carbonyl]-3-methylpiperidine-3-carboxylic acid

C13H19N3O3S — CID 66389170

IUPAC1-[2-(2-aminoethyl)-1,3-thiazole-4-carbonyl]-3-methylpiperidine-3-carboxylic acid
SMILESCC1(C(=O)O)CCCN(C(=O)c2csc(CCN)n2)C1
InChIInChI=1S/C13H19N3O3S/c1-13(12(18)19)4-2-6-16(8-13)11(17)9-7-20-10(15-9)3-5-14/h7H,2-6,8,14H2,1H3,(H,18,19)
InChIKeyLSKKBLOBXBPMJH-UHFFFAOYSA-N
MW297.38 g/mol
LogP0.97
Rot. Bonds4

About 1-[2-(2-aminoethyl)-1,3-thiazole-4-carbonyl]-3-methylpiperidine-3-carboxylic acid

1-[2-(2-aminoethyl)-1,3-thiazole-4-carbonyl]-3-methylpiperidine-3-carboxylic acid (PubChem CID 66389170) has the molecular formula C13H19N3O3S and a molecular weight of 297.38 g/mol. Its IUPAC name is 1-[2-(2-aminoethyl)-1,3-thiazole-4-carbonyl]-3-methylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-(2-aminoethyl)-1,3-thiazole-4-carbonyl]-3-methylpiperidine-3-carboxylic acid
PubChem CID66389170
Molecular FormulaC13H19N3O3S
Molecular Weight297.38 g/mol
Exact Mass297.11
IUPAC Name1-[2-(2-aminoethyl)-1,3-thiazole-4-carbonyl]-3-methylpiperidine-3-carboxylic acid
SMILESCC1(C(=O)O)CCCN(C(=O)c2csc(CCN)n2)C1
InChIInChI=1S/C13H19N3O3S/c1-13(12(18)19)4-2-6-16(8-13)11(17)9-7-20-10(15-9)3-5-14/h7H,2-6,8,14H2,1H3,(H,18,19)
InChIKeyLSKKBLOBXBPMJH-UHFFFAOYSA-N
XLogP0.97
TPSA96.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-(2-aminoethyl)-1,3-thiazole-4-carbonyl]-3-ethylpyrrolidine-3-carboxylic acid
CID 66389558
1-[2-(2-aminoethyl)-1,3-thiazole-4-carbonyl]-4-ethylpiperidine-4-carboxylic acid
CID 66389168
[2-(2-aminoethyl)-1,3-thiazol-4-yl]-(4-ethyl-4-methylpiperidin-1-yl)methanone;hydrochloride
CID 120629930
(3R)-1-(2-benzyl-1,3-thiazole-4-carbonyl)-3-methylpyrrolidine-3-carboxylic acid
CID 124695817
[2-(2-aminoethyl)-1,3-thiazol-4-yl]-(4,4-diethylpiperidin-1-yl)methanone
CID 66390323
[2-(2-aminoethyl)-1,3-thiazol-4-yl]-(4-ethylazepan-1-yl)methanone
CID 66390147
1-[2-(aminomethyl)-1,3-thiazole-4-carbonyl]-2-methylpyrrolidine-2-carboxylic acid
CID 66381589
[2-(2-aminoethyl)-1,3-thiazol-4-yl]-(3-methylpyrrolidin-1-yl)methanone;hydrochloride
CID 120625539
1-(2-cyclopropyl-1,3-thiazole-4-carbonyl)-3-methylpyrrolidine-3-carboxylic acid
CID 102553338
[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]-(4-benzyl-1,4-diazepan-1-yl)methanone
CID 120615804
[(3S)-3-(hydroxymethyl)-3-prop-2-enylpiperidin-1-yl]-(2-propyl-1,3-thiazol-4-yl)methanone
CID 97151644

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-aminoethyl)-1,3-thiazole-4-carbonyl]-3-methylpiperidine-3-carboxylic acid?
The IUPAC name of 1-[2-(2-aminoethyl)-1,3-thiazole-4-carbonyl]-3-methylpiperidine-3-carboxylic acid (CID 66389170) is 1-[2-(2-aminoethyl)-1,3-thiazole-4-carbonyl]-3-methylpiperidine-3-carboxylic acid.
What is the SMILES notation for 1-[2-(2-aminoethyl)-1,3-thiazole-4-carbonyl]-3-methylpiperidine-3-carboxylic acid?
The canonical SMILES for 1-[2-(2-aminoethyl)-1,3-thiazole-4-carbonyl]-3-methylpiperidine-3-carboxylic acid is CC1(C(=O)O)CCCN(C(=O)c2csc(CCN)n2)C1.
What is the InChIKey of 1-[2-(2-aminoethyl)-1,3-thiazole-4-carbonyl]-3-methylpiperidine-3-carboxylic acid?
The InChIKey is LSKKBLOBXBPMJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O3S/c1-13(12(18)19)4-2-6-16(8-13)11(17)9-7-20-10(15-9)3-5-14/h7H,2-6,8,14H2,1H3,(H,18,19).
What are the key properties of 1-[2-(2-aminoethyl)-1,3-thiazole-4-carbonyl]-3-methylpiperidine-3-carboxylic acid?
1-[2-(2-aminoethyl)-1,3-thiazole-4-carbonyl]-3-methylpiperidine-3-carboxylic acid has a molecular weight of 297.38 g/mol, XLogP of 0.97, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-aminoethyl)-1,3-thiazole-4-carbonyl]-3-methylpiperidine-3-carboxylic acid is sourced from PubChem (CID 66389170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).