2-[2-(3,6-dihydro-2H-pyridine-1-carbonylamino)ethyl]-1,3-thiazole-4-carboxylic acid

C12H15N3O3S — CID 114411579

IUPAC2-[2-(3,6-dihydro-2H-pyridine-1-carbonylamino)ethyl]-1,3-thiazole-4-carboxylic acid
SMILESO=C(O)c1csc(CCNC(=O)N2CC=CCC2)n1
InChIInChI=1S/C12H15N3O3S/c16-11(17)9-8-19-10(14-9)4-5-13-12(18)15-6-2-1-3-7-15/h1-2,8H,3-7H2,(H,13,18)(H,16,17)
InChIKeyNSQGSAOUZNPNIX-UHFFFAOYSA-N
MW281.34 g/mol
LogP1.36
Rot. Bonds4

About 2-[2-(3,6-dihydro-2H-pyridine-1-carbonylamino)ethyl]-1,3-thiazole-4-carboxylic acid

2-[2-(3,6-dihydro-2H-pyridine-1-carbonylamino)ethyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 114411579) has the molecular formula C12H15N3O3S and a molecular weight of 281.34 g/mol. Its IUPAC name is 2-[2-(3,6-dihydro-2H-pyridine-1-carbonylamino)ethyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[2-(3,6-dihydro-2H-pyridine-1-carbonylamino)ethyl]-1,3-thiazole-4-carboxylic acid
PubChem CID114411579
Molecular FormulaC12H15N3O3S
Molecular Weight281.34 g/mol
Exact Mass281.08
IUPAC Name2-[2-(3,6-dihydro-2H-pyridine-1-carbonylamino)ethyl]-1,3-thiazole-4-carboxylic acid
SMILESO=C(O)c1csc(CCNC(=O)N2CC=CCC2)n1
InChIInChI=1S/C12H15N3O3S/c16-11(17)9-8-19-10(14-9)4-5-13-12(18)15-6-2-1-3-7-15/h1-2,8H,3-7H2,(H,13,18)(H,16,17)
InChIKeyNSQGSAOUZNPNIX-UHFFFAOYSA-N
XLogP1.36
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.34
LogP ≤ 51.36
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-[(5-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid
CID 106315688
2-[2-(morpholine-4-carbonylamino)ethyl]-1,3-thiazole-4-carboxylic acid
CID 66373497
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-[(3-oxo-1,4-diazepane-1-carbonyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid
CID 66375124
2-[2-[[(2R)-2-(dimethylcarbamoyl)morpholine-4-carbonyl]amino]ethyl]-1,3-thiazole-4-carboxylic acid
CID 126433926
[2-(aminomethyl)-1,3-thiazol-4-yl]-(3,6-dihydro-2H-pyridin-1-yl)methanone
CID 114409151
2-[[(4-methylpiperazine-1-carbonyl)amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 66379762
2-[[(3-hydroxypyrrolidine-1-carbonyl)amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 66379596
1-[2-(4-ethoxycarbonyl-1,3-thiazol-2-yl)ethylcarbamoyl]piperidine-3-carboxylic acid
CID 122011316
2-[2-(3-aminopropanoylamino)ethyl]-1,3-thiazole-4-carboxylic acid
CID 66374025
2-[2-(dipropylcarbamoylamino)ethyl]-1,3-thiazole-4-carboxylic acid
CID 66373894

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,6-dihydro-2H-pyridine-1-carbonylamino)ethyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[2-(3,6-dihydro-2H-pyridine-1-carbonylamino)ethyl]-1,3-thiazole-4-carboxylic acid (CID 114411579) is 2-[2-(3,6-dihydro-2H-pyridine-1-carbonylamino)ethyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[2-(3,6-dihydro-2H-pyridine-1-carbonylamino)ethyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[2-(3,6-dihydro-2H-pyridine-1-carbonylamino)ethyl]-1,3-thiazole-4-carboxylic acid is O=C(O)c1csc(CCNC(=O)N2CC=CCC2)n1.
What is the InChIKey of 2-[2-(3,6-dihydro-2H-pyridine-1-carbonylamino)ethyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is NSQGSAOUZNPNIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O3S/c16-11(17)9-8-19-10(14-9)4-5-13-12(18)15-6-2-1-3-7-15/h1-2,8H,3-7H2,(H,13,18)(H,16,17).
What are the key properties of 2-[2-(3,6-dihydro-2H-pyridine-1-carbonylamino)ethyl]-1,3-thiazole-4-carboxylic acid?
2-[2-(3,6-dihydro-2H-pyridine-1-carbonylamino)ethyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 281.34 g/mol, XLogP of 1.36, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,6-dihydro-2H-pyridine-1-carbonylamino)ethyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 114411579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).