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

C14H21N3O3S — CID 66389168

IUPAC1-[2-(2-aminoethyl)-1,3-thiazole-4-carbonyl]-4-ethylpiperidine-4-carboxylic acid
SMILESCCC1(C(=O)O)CCN(C(=O)c2csc(CCN)n2)CC1
InChIInChI=1S/C14H21N3O3S/c1-2-14(13(19)20)4-7-17(8-5-14)12(18)10-9-21-11(16-10)3-6-15/h9H,2-8,15H2,1H3,(H,19,20)
InChIKeyZNESJXPVBCBHOS-UHFFFAOYSA-N
MW311.41 g/mol
LogP1.36
Rot. Bonds5

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

1-[2-(2-aminoethyl)-1,3-thiazole-4-carbonyl]-4-ethylpiperidine-4-carboxylic acid (PubChem CID 66389168) has the molecular formula C14H21N3O3S and a molecular weight of 311.41 g/mol. Its IUPAC name is 1-[2-(2-aminoethyl)-1,3-thiazole-4-carbonyl]-4-ethylpiperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-(2-aminoethyl)-1,3-thiazole-4-carbonyl]-4-ethylpiperidine-4-carboxylic acid
PubChem CID66389168
Molecular FormulaC14H21N3O3S
Molecular Weight311.41 g/mol
Exact Mass311.13
IUPAC Name1-[2-(2-aminoethyl)-1,3-thiazole-4-carbonyl]-4-ethylpiperidine-4-carboxylic acid
SMILESCCC1(C(=O)O)CCN(C(=O)c2csc(CCN)n2)CC1
InChIInChI=1S/C14H21N3O3S/c1-2-14(13(19)20)4-7-17(8-5-14)12(18)10-9-21-11(16-10)3-6-15/h9H,2-8,15H2,1H3,(H,19,20)
InChIKeyZNESJXPVBCBHOS-UHFFFAOYSA-N
XLogP1.36
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 ≤ 51.36
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
[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-ethyl-4-methylpiperidin-1-yl)methanone;hydrochloride
CID 120629930
1-[2-(2-aminoethyl)-1,3-thiazole-4-carbonyl]-3-methylpiperidine-3-carboxylic acid
CID 66389170
[2-(aminomethyl)-1,3-thiazol-4-yl]-(4,4-diethylpiperidin-1-yl)methanone
CID 66379253
[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-ethylazepan-1-yl)methanone
CID 66390147
4-ethyl-1-(thiadiazole-4-carbonyl)piperidine-4-carboxylic acid
CID 65214766
4-ethyl-1-(1,3-thiazole-4-carbonyl)piperidine-4-carboxylic acid
CID 63125222
[2-(2-aminoethyl)-1,3-thiazol-4-yl]-(3-methylpyrrolidin-1-yl)methanone;hydrochloride
CID 120625539
[2-(2-aminoethyl)-1,3-thiazol-4-yl]-(3-ethyl-4-methylpiperazin-1-yl)methanone
CID 66389368
3-[1-[2-(2-aminoethyl)-1,3-thiazole-4-carbonyl]piperidin-4-yl]propanoic acid
CID 66389927

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-aminoethyl)-1,3-thiazole-4-carbonyl]-4-ethylpiperidine-4-carboxylic acid?
The IUPAC name of 1-[2-(2-aminoethyl)-1,3-thiazole-4-carbonyl]-4-ethylpiperidine-4-carboxylic acid (CID 66389168) is 1-[2-(2-aminoethyl)-1,3-thiazole-4-carbonyl]-4-ethylpiperidine-4-carboxylic acid.
What is the SMILES notation for 1-[2-(2-aminoethyl)-1,3-thiazole-4-carbonyl]-4-ethylpiperidine-4-carboxylic acid?
The canonical SMILES for 1-[2-(2-aminoethyl)-1,3-thiazole-4-carbonyl]-4-ethylpiperidine-4-carboxylic acid is CCC1(C(=O)O)CCN(C(=O)c2csc(CCN)n2)CC1.
What is the InChIKey of 1-[2-(2-aminoethyl)-1,3-thiazole-4-carbonyl]-4-ethylpiperidine-4-carboxylic acid?
The InChIKey is ZNESJXPVBCBHOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O3S/c1-2-14(13(19)20)4-7-17(8-5-14)12(18)10-9-21-11(16-10)3-6-15/h9H,2-8,15H2,1H3,(H,19,20).
What are the key properties of 1-[2-(2-aminoethyl)-1,3-thiazole-4-carbonyl]-4-ethylpiperidine-4-carboxylic acid?
1-[2-(2-aminoethyl)-1,3-thiazole-4-carbonyl]-4-ethylpiperidine-4-carboxylic acid has a molecular weight of 311.41 g/mol, XLogP of 1.36, 5 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]-4-ethylpiperidine-4-carboxylic acid is sourced from PubChem (CID 66389168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).