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

C17H18N2O4S — CID 39160284

IUPAC2-[4-[(4-carboxypiperidin-1-yl)methyl]phenyl]-1,3-thiazole-4-carboxylic acid
SMILESO=C(O)c1csc(-c2ccc(CN3CCC(C(=O)O)CC3)cc2)n1
InChIInChI=1S/C17H18N2O4S/c20-16(21)13-5-7-19(8-6-13)9-11-1-3-12(4-2-11)15-18-14(10-24-15)17(22)23/h1-4,10,13H,5-9H2,(H,20,21)(H,22,23)
InChIKeyURZKJUGBQAKWBD-UHFFFAOYSA-N
MW346.41 g/mol
LogP2.80
Rot. Bonds5

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

2-[4-[(4-carboxypiperidin-1-yl)methyl]phenyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 39160284) has the molecular formula C17H18N2O4S and a molecular weight of 346.41 g/mol. Its IUPAC name is 2-[4-[(4-carboxypiperidin-1-yl)methyl]phenyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[4-[(4-carboxypiperidin-1-yl)methyl]phenyl]-1,3-thiazole-4-carboxylic acid
PubChem CID39160284
Molecular FormulaC17H18N2O4S
Molecular Weight346.41 g/mol
Exact Mass346.10
IUPAC Name2-[4-[(4-carboxypiperidin-1-yl)methyl]phenyl]-1,3-thiazole-4-carboxylic acid
SMILESO=C(O)c1csc(-c2ccc(CN3CCC(C(=O)O)CC3)cc2)n1
InChIInChI=1S/C17H18N2O4S/c20-16(21)13-5-7-19(8-6-13)9-11-1-3-12(4-2-11)15-18-14(10-24-15)17(22)23/h1-4,10,13H,5-9H2,(H,20,21)(H,22,23)
InChIKeyURZKJUGBQAKWBD-UHFFFAOYSA-N
XLogP2.80
TPSA90.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.41
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methyl]piperidine-4-carboxylic acid
CID 119906545
2-(4-chlorophenyl)-N-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-1,3-thiazole-4-carboxamide
CID 56552077
N-(1-benzylpiperidin-4-yl)-2-(4-methylphenyl)-1,3-thiazole-4-carboxamide
CID 27673424
2-(4-cyclopropylphenyl)-1,3-thiazole-4-carboxylic acid
CID 79979819
2-(4-ethylphenyl)-1,3-thiazole-4-carboxylic acid
CID 4962607
1-[(4-fluorophenyl)methyl]piperidine-4-carboxylic acid
CID 4641825
1-[2-[methyl-(2-phenyl-1,3-thiazole-4-carbonyl)amino]acetyl]piperidine-4-carboxylic acid
CID 119235762
1-[[2-(3-bromophenyl)-1,3-thiazol-4-yl]methyl]piperidine-4-carboxylic acid
CID 119907162
1-[(4-phenylsulfanylphenyl)methyl]piperidine-4-carboxylic acid
CID 122035787
2-(4-methylphenyl)-1,3-thiazole-4-carboxylic acid
CID 2794795
N-(1-benzylpyrrolidin-3-yl)-2-(4-methylphenyl)-1,3-thiazole-4-carboxamide
CID 18291363
phenyl-[1-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methanone
CID 16605883

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-carboxypiperidin-1-yl)methyl]phenyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[4-[(4-carboxypiperidin-1-yl)methyl]phenyl]-1,3-thiazole-4-carboxylic acid (CID 39160284) is 2-[4-[(4-carboxypiperidin-1-yl)methyl]phenyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[4-[(4-carboxypiperidin-1-yl)methyl]phenyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[4-[(4-carboxypiperidin-1-yl)methyl]phenyl]-1,3-thiazole-4-carboxylic acid is O=C(O)c1csc(-c2ccc(CN3CCC(C(=O)O)CC3)cc2)n1.
What is the InChIKey of 2-[4-[(4-carboxypiperidin-1-yl)methyl]phenyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is URZKJUGBQAKWBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O4S/c20-16(21)13-5-7-19(8-6-13)9-11-1-3-12(4-2-11)15-18-14(10-24-15)17(22)23/h1-4,10,13H,5-9H2,(H,20,21)(H,22,23).
What are the key properties of 2-[4-[(4-carboxypiperidin-1-yl)methyl]phenyl]-1,3-thiazole-4-carboxylic acid?
2-[4-[(4-carboxypiperidin-1-yl)methyl]phenyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 346.41 g/mol, XLogP of 2.80, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-carboxypiperidin-1-yl)methyl]phenyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 39160284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).