2-[2-[(5-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid

C13H17N3O3S — CID 106315688

IUPAC2-[2-[(5-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid
SMILESCC1=CCCN(C(=O)NCCc2nc(C(=O)O)cs2)C1
InChIInChI=1S/C13H17N3O3S/c1-9-3-2-6-16(7-9)13(19)14-5-4-11-15-10(8-20-11)12(17)18/h3,8H,2,4-7H2,1H3,(H,14,19)(H,17,18)
InChIKeyJKQKDCRCBSVJOA-UHFFFAOYSA-N
MW295.36 g/mol
LogP1.75
Rot. Bonds4

About 2-[2-[(5-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid

2-[2-[(5-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 106315688) has the molecular formula C13H17N3O3S and a molecular weight of 295.36 g/mol. Its IUPAC name is 2-[2-[(5-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[2-[(5-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid
PubChem CID106315688
Molecular FormulaC13H17N3O3S
Molecular Weight295.36 g/mol
Exact Mass295.10
IUPAC Name2-[2-[(5-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid
SMILESCC1=CCCN(C(=O)NCCc2nc(C(=O)O)cs2)C1
InChIInChI=1S/C13H17N3O3S/c1-9-3-2-6-16(7-9)13(19)14-5-4-11-15-10(8-20-11)12(17)18/h3,8H,2,4-7H2,1H3,(H,14,19)(H,17,18)
InChIKeyJKQKDCRCBSVJOA-UHFFFAOYSA-N
XLogP1.75
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.36
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(3,6-dihydro-2H-pyridine-1-carbonylamino)ethyl]-1,3-thiazole-4-carboxylic acid
CID 114411579
2-[2-(morpholine-4-carbonylamino)ethyl]-1,3-thiazole-4-carboxylic acid
CID 66373497
2-[2-[(3-oxo-1,4-diazepane-1-carbonyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid
CID 66375124
2-[2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonylamino)ethyl]-1,3-thiazole-4-carboxylic acid
CID 115560786
2-[2-(1,4-oxazepane-4-carbonylamino)ethyl]-1,3-thiazole-4-carboxylic acid
CID 66374918
2-[2-[[(2R)-2-(dimethylcarbamoyl)morpholine-4-carbonyl]amino]ethyl]-1,3-thiazole-4-carboxylic acid
CID 126433926
5-[[(5-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)amino]methyl]pyridine-2-carboxylic acid
CID 106315685
2-[[(4-methylpiperazine-1-carbonyl)amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 66379762
2-[2-(dipropylcarbamoylamino)ethyl]-1,3-thiazole-4-carboxylic acid
CID 66373894
2-[2-[(2-ethoxy-2-oxoacetyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid
CID 110461569
1-[2-(4-ethoxycarbonyl-1,3-thiazol-2-yl)ethylcarbamoyl]piperidine-3-carboxylic acid
CID 122011316
2-methyl-5-[(5-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)amino]pentanoic acid
CID 106315791

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(5-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[2-[(5-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid (CID 106315688) is 2-[2-[(5-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[2-[(5-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[2-[(5-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid is CC1=CCCN(C(=O)NCCc2nc(C(=O)O)cs2)C1.
What is the InChIKey of 2-[2-[(5-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is JKQKDCRCBSVJOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O3S/c1-9-3-2-6-16(7-9)13(19)14-5-4-11-15-10(8-20-11)12(17)18/h3,8H,2,4-7H2,1H3,(H,14,19)(H,17,18).
What are the key properties of 2-[2-[(5-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid?
2-[2-[(5-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 295.36 g/mol, XLogP of 1.75, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(5-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 106315688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).