2-[(4-ethoxycarbonylpiperidin-1-yl)methyl]-1,3-thiazole-4-carboxylic acid

C13H18N2O4S — CID 84756543

IUPAC2-[(4-ethoxycarbonylpiperidin-1-yl)methyl]-1,3-thiazole-4-carboxylic acid
SMILESCCOC(=O)C1CCN(Cc2nc(C(=O)O)cs2)CC1
InChIInChI=1S/C13H18N2O4S/c1-2-19-13(18)9-3-5-15(6-4-9)7-11-14-10(8-20-11)12(16)17/h8-9H,2-7H2,1H3,(H,16,17)
InChIKeyPKYZRSCRGMZNIA-UHFFFAOYSA-N
MW298.36 g/mol
LogP1.62
Rot. Bonds5

About 2-[(4-ethoxycarbonylpiperidin-1-yl)methyl]-1,3-thiazole-4-carboxylic acid

2-[(4-ethoxycarbonylpiperidin-1-yl)methyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 84756543) has the molecular formula C13H18N2O4S and a molecular weight of 298.36 g/mol. Its IUPAC name is 2-[(4-ethoxycarbonylpiperidin-1-yl)methyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[(4-ethoxycarbonylpiperidin-1-yl)methyl]-1,3-thiazole-4-carboxylic acid
PubChem CID84756543
Molecular FormulaC13H18N2O4S
Molecular Weight298.36 g/mol
Exact Mass298.10
IUPAC Name2-[(4-ethoxycarbonylpiperidin-1-yl)methyl]-1,3-thiazole-4-carboxylic acid
SMILESCCOC(=O)C1CCN(Cc2nc(C(=O)O)cs2)CC1
InChIInChI=1S/C13H18N2O4S/c1-2-19-13(18)9-3-5-15(6-4-9)7-11-14-10(8-20-11)12(16)17/h8-9H,2-7H2,1H3,(H,16,17)
InChIKeyPKYZRSCRGMZNIA-UHFFFAOYSA-N
XLogP1.62
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.36
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[(4-ethoxycarbonylpiperidin-1-yl)methyl]-1,3-thiazole-4-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidine-4-carboxylate
CID 21202811
2-[(3-ethylazetidin-1-yl)methyl]-1,3-thiazole-4-carboxylic acid
CID 79688727
ethyl 1-[(6-methoxy-2-pyridinyl)methyl]piperidine-4-carboxylate
CID 63984544
ethyl 1-(2-amino-1,3-thiazole-4-carbonyl)piperidine-4-carboxylate
CID 62788546
ethyl 2-[(4-tert-butyl-3-hydroxypiperidin-1-yl)methyl]-1,3-thiazole-4-carboxylate
CID 126797094
benzene;ethyl 1-ethylpiperidine-4-carboxylate
CID 90944118
ethyl 1-[(4-amino-6-methylpyrimidin-2-yl)methyl]piperidine-4-carboxylate
CID 80657136
ethyl 1-[2-[2-(aminomethyl)-1,3-thiazol-4-yl]acetyl]piperidine-4-carboxylate
CID 110450854
ethyl 1-ethylpiperidine-4-carboxylate
CID 11106043
ethyl 1-[(5-fluorothiophen-2-yl)methyl]piperidine-4-carboxylate
CID 50896519
ethyl 1-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]piperidine-4-carboxylate
CID 41313078
ethyl 1-(2-thiophen-2-yl-1,3-thiazole-4-carbonyl)piperidine-4-carboxylate
CID 35512800

Frequently Asked Questions

What is the IUPAC name of 2-[(4-ethoxycarbonylpiperidin-1-yl)methyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[(4-ethoxycarbonylpiperidin-1-yl)methyl]-1,3-thiazole-4-carboxylic acid (CID 84756543) is 2-[(4-ethoxycarbonylpiperidin-1-yl)methyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[(4-ethoxycarbonylpiperidin-1-yl)methyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[(4-ethoxycarbonylpiperidin-1-yl)methyl]-1,3-thiazole-4-carboxylic acid is CCOC(=O)C1CCN(Cc2nc(C(=O)O)cs2)CC1.
What is the InChIKey of 2-[(4-ethoxycarbonylpiperidin-1-yl)methyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is PKYZRSCRGMZNIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4S/c1-2-19-13(18)9-3-5-15(6-4-9)7-11-14-10(8-20-11)12(16)17/h8-9H,2-7H2,1H3,(H,16,17).
What are the key properties of 2-[(4-ethoxycarbonylpiperidin-1-yl)methyl]-1,3-thiazole-4-carboxylic acid?
2-[(4-ethoxycarbonylpiperidin-1-yl)methyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 298.36 g/mol, XLogP of 1.62, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-ethoxycarbonylpiperidin-1-yl)methyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 84756543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).