2-[1-[[(2S)-piperidine-2-carbonyl]amino]ethyl]-1,3-thiazole-4-carboxylic acid

C12H17N3O3S — CID 104914206

IUPAC2-[1-[[(2S)-piperidine-2-carbonyl]amino]ethyl]-1,3-thiazole-4-carboxylic acid
SMILESCC(NC(=O)[C@@H]1CCCCN1)c1nc(C(=O)O)cs1
InChIInChI=1S/C12H17N3O3S/c1-7(11-15-9(6-19-11)12(17)18)14-10(16)8-4-2-3-5-13-8/h6-8,13H,2-5H2,1H3,(H,14,16)(H,17,18)/t7?,8-/m0/s1
InChIKeyCJUHGAXUHLLQRB-MQWKRIRWSA-N
MW283.35 g/mol
LogP1.16
Rot. Bonds4

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

2-[1-[[(2S)-piperidine-2-carbonyl]amino]ethyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 104914206) has the molecular formula C12H17N3O3S and a molecular weight of 283.35 g/mol. Its IUPAC name is 2-[1-[[(2S)-piperidine-2-carbonyl]amino]ethyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[1-[[(2S)-piperidine-2-carbonyl]amino]ethyl]-1,3-thiazole-4-carboxylic acid
PubChem CID104914206
Molecular FormulaC12H17N3O3S
Molecular Weight283.35 g/mol
Exact Mass283.10
IUPAC Name2-[1-[[(2S)-piperidine-2-carbonyl]amino]ethyl]-1,3-thiazole-4-carboxylic acid
SMILESCC(NC(=O)[C@@H]1CCCCN1)c1nc(C(=O)O)cs1
InChIInChI=1S/C12H17N3O3S/c1-7(11-15-9(6-19-11)12(17)18)14-10(16)8-4-2-3-5-13-8/h6-8,13H,2-5H2,1H3,(H,14,16)(H,17,18)/t7?,8-/m0/s1
InChIKeyCJUHGAXUHLLQRB-MQWKRIRWSA-N
XLogP1.16
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.35
LogP ≤ 51.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-N-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]piperidine-2-carboxamide
CID 113267552
N-[1-(4-phenyl-1,3-thiazol-2-yl)ethyl]piperidine-2-carboxamide
CID 119320857
N-[1-[4-(4-bromophenyl)-1,3-thiazol-2-yl]ethyl]piperidine-2-carboxamide
CID 119340374
(2R)-N-[1-(1,3-thiazol-2-yl)ethyl]piperidine-2-carboxamide
CID 103814463
N-[1-(1,3-thiazol-2-yl)ethyl]azepane-2-carboxamide
CID 64570760
2-[1-[[(2R)-oxolane-2-carbonyl]amino]ethyl]-1,3-thiazole-4-carboxylic acid
CID 104855810
2-[1-(cycloheptylcarbamoylamino)ethyl]-1,3-thiazole-4-carboxylic acid
CID 66373521
N-(1-thiophen-2-ylethyl)azepane-2-carboxamide
CID 64563977
2-[2-(piperidine-2-carbonylamino)ethyl]-1,3-thiazole-4-carboxylic acid
CID 66374029
N-[(1S)-1-phenylethyl]piperidine-2-carboxamide
CID 15445575
2-[1-[(2-methylpiperidine-1-carbonyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid
CID 66373887
2-[1-(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)ethyl]-1,3-thiazole-4-carboxylic acid
CID 66380398

Frequently Asked Questions

What is the IUPAC name of 2-[1-[[(2S)-piperidine-2-carbonyl]amino]ethyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[1-[[(2S)-piperidine-2-carbonyl]amino]ethyl]-1,3-thiazole-4-carboxylic acid (CID 104914206) is 2-[1-[[(2S)-piperidine-2-carbonyl]amino]ethyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[1-[[(2S)-piperidine-2-carbonyl]amino]ethyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[1-[[(2S)-piperidine-2-carbonyl]amino]ethyl]-1,3-thiazole-4-carboxylic acid is CC(NC(=O)[C@@H]1CCCCN1)c1nc(C(=O)O)cs1.
What is the InChIKey of 2-[1-[[(2S)-piperidine-2-carbonyl]amino]ethyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is CJUHGAXUHLLQRB-MQWKRIRWSA-N. The full InChI is InChI=1S/C12H17N3O3S/c1-7(11-15-9(6-19-11)12(17)18)14-10(16)8-4-2-3-5-13-8/h6-8,13H,2-5H2,1H3,(H,14,16)(H,17,18)/t7?,8-/m0/s1.
What are the key properties of 2-[1-[[(2S)-piperidine-2-carbonyl]amino]ethyl]-1,3-thiazole-4-carboxylic acid?
2-[1-[[(2S)-piperidine-2-carbonyl]amino]ethyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 283.35 g/mol, XLogP of 1.16, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[(2S)-piperidine-2-carbonyl]amino]ethyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 104914206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).