1-[2-(butylamino)-1,3-thiazole-4-carbonyl]piperidine-2-carboxylic acid

C14H21N3O3S — CID 42813693

IUPAC1-[2-(butylamino)-1,3-thiazole-4-carbonyl]piperidine-2-carboxylic acid
SMILESCCCCNc1nc(C(=O)N2CCCCC2C(=O)O)cs1
InChIInChI=1S/C14H21N3O3S/c1-2-3-7-15-14-16-10(9-21-14)12(18)17-8-5-4-6-11(17)13(19)20/h9,11H,2-8H2,1H3,(H,15,16)(H,19,20)
InChIKeySXZCUZUAUIJJTK-UHFFFAOYSA-N
MW311.41 g/mol
LogP2.43
Rot. Bonds6

About 1-[2-(butylamino)-1,3-thiazole-4-carbonyl]piperidine-2-carboxylic acid

1-[2-(butylamino)-1,3-thiazole-4-carbonyl]piperidine-2-carboxylic acid (PubChem CID 42813693) has the molecular formula C14H21N3O3S and a molecular weight of 311.41 g/mol. Its IUPAC name is 1-[2-(butylamino)-1,3-thiazole-4-carbonyl]piperidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[2-(butylamino)-1,3-thiazole-4-carbonyl]piperidine-2-carboxylic acid
PubChem CID42813693
Molecular FormulaC14H21N3O3S
Molecular Weight311.41 g/mol
Exact Mass311.13
IUPAC Name1-[2-(butylamino)-1,3-thiazole-4-carbonyl]piperidine-2-carboxylic acid
SMILESCCCCNc1nc(C(=O)N2CCCCC2C(=O)O)cs1
InChIInChI=1S/C14H21N3O3S/c1-2-3-7-15-14-16-10(9-21-14)12(18)17-8-5-4-6-11(17)13(19)20/h9,11H,2-8H2,1H3,(H,15,16)(H,19,20)
InChIKeySXZCUZUAUIJJTK-UHFFFAOYSA-N
XLogP2.43
TPSA82.53 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 ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[1-[2-(butylamino)-1,3-thiazole-4-carbonyl]piperidin-2-yl]-morpholin-4-ylmethanone
CID 42813439
(2S)-1-(2-acetamido-1,3-thiazole-4-carbonyl)piperidine-2-carboxylic acid
CID 66264126
1-[2-(butylamino)-1,3-thiazole-4-carbonyl]-N-(pyridin-3-ylmethyl)piperidine-2-carboxamide
CID 42813442
1-[2-[(2-methoxyacetyl)amino]-1,3-thiazole-4-carbonyl]pyrrolidine-2-carboxylic acid
CID 82033329
(2S)-1-[2-(aminomethyl)-1,3-thiazole-4-carbonyl]piperidine-2-carboxylic acid
CID 66381598
1-[2-[(2,2,2-trifluoroacetyl)amino]-1,3-thiazole-4-carbonyl]pyrrolidine-2-carboxylic acid
CID 82033333
1-[2-(4-fluoroanilino)-1,3-thiazole-4-carbonyl]pyrrolidine-2-carboxylic acid
CID 42795710
1-[2-(3-phenylpropanoylamino)-1,3-thiazole-4-carbonyl]pyrrolidine-2-carboxylic acid
CID 84556029
1-(2-pyrimidin-2-yl-1,3-thiazole-4-carbonyl)piperidine-2-carboxylic acid
CID 126789127
(2S)-1-(2-amino-1,3-thiazole-4-carbonyl)pyrrolidine-2-carboxylic acid
CID 62787051
(2S)-1-[2-(methoxymethyl)-1,3-thiazole-4-carbonyl]pyrrolidine-2-carboxylic acid
CID 119365625
(2R)-1-[2-(2-methylpropyl)-1,3-thiazole-4-carbonyl]pyrrolidine-2-carboxylic acid
CID 119371872

Frequently Asked Questions

What is the IUPAC name of 1-[2-(butylamino)-1,3-thiazole-4-carbonyl]piperidine-2-carboxylic acid?
The IUPAC name of 1-[2-(butylamino)-1,3-thiazole-4-carbonyl]piperidine-2-carboxylic acid (CID 42813693) is 1-[2-(butylamino)-1,3-thiazole-4-carbonyl]piperidine-2-carboxylic acid.
What is the SMILES notation for 1-[2-(butylamino)-1,3-thiazole-4-carbonyl]piperidine-2-carboxylic acid?
The canonical SMILES for 1-[2-(butylamino)-1,3-thiazole-4-carbonyl]piperidine-2-carboxylic acid is CCCCNc1nc(C(=O)N2CCCCC2C(=O)O)cs1.
What is the InChIKey of 1-[2-(butylamino)-1,3-thiazole-4-carbonyl]piperidine-2-carboxylic acid?
The InChIKey is SXZCUZUAUIJJTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O3S/c1-2-3-7-15-14-16-10(9-21-14)12(18)17-8-5-4-6-11(17)13(19)20/h9,11H,2-8H2,1H3,(H,15,16)(H,19,20).
What are the key properties of 1-[2-(butylamino)-1,3-thiazole-4-carbonyl]piperidine-2-carboxylic acid?
1-[2-(butylamino)-1,3-thiazole-4-carbonyl]piperidine-2-carboxylic acid has a molecular weight of 311.41 g/mol, XLogP of 2.43, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(butylamino)-1,3-thiazole-4-carbonyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 42813693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).