2-[4-[(2-ethylpiperidin-1-yl)methyl]phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid

C19H24N2O2S — CID 82032323

IUPAC2-[4-[(2-ethylpiperidin-1-yl)methyl]phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid
SMILESCCC1CCCCN1Cc1ccc(-c2nc(C)c(C(=O)O)s2)cc1
InChIInChI=1S/C19H24N2O2S/c1-3-16-6-4-5-11-21(16)12-14-7-9-15(10-8-14)18-20-13(2)17(24-18)19(22)23/h7-10,16H,3-6,11-12H2,1-2H3,(H,22,23)
InChIKeyLAUWEHAFXWKQEQ-UHFFFAOYSA-N
MW344.48 g/mol
LogP4.58
Rot. Bonds5

About 2-[4-[(2-ethylpiperidin-1-yl)methyl]phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid

2-[4-[(2-ethylpiperidin-1-yl)methyl]phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid (PubChem CID 82032323) has the molecular formula C19H24N2O2S and a molecular weight of 344.48 g/mol. Its IUPAC name is 2-[4-[(2-ethylpiperidin-1-yl)methyl]phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[4-[(2-ethylpiperidin-1-yl)methyl]phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid
PubChem CID82032323
Molecular FormulaC19H24N2O2S
Molecular Weight344.48 g/mol
Exact Mass344.16
IUPAC Name2-[4-[(2-ethylpiperidin-1-yl)methyl]phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid
SMILESCCC1CCCCN1Cc1ccc(-c2nc(C)c(C(=O)O)s2)cc1
InChIInChI=1S/C19H24N2O2S/c1-3-16-6-4-5-11-21(16)12-14-7-9-15(10-8-14)18-20-13(2)17(24-18)19(22)23/h7-10,16H,3-6,11-12H2,1-2H3,(H,22,23)
InChIKeyLAUWEHAFXWKQEQ-UHFFFAOYSA-N
XLogP4.58
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.48
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2-ethylpiperidin-1-yl)methyl]phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-[4-[(2-ethylpiperidin-1-yl)methyl]phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid (CID 82032323) is 2-[4-[(2-ethylpiperidin-1-yl)methyl]phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-[4-[(2-ethylpiperidin-1-yl)methyl]phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-[4-[(2-ethylpiperidin-1-yl)methyl]phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid is CCC1CCCCN1Cc1ccc(-c2nc(C)c(C(=O)O)s2)cc1.
What is the InChIKey of 2-[4-[(2-ethylpiperidin-1-yl)methyl]phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid?
The InChIKey is LAUWEHAFXWKQEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2O2S/c1-3-16-6-4-5-11-21(16)12-14-7-9-15(10-8-14)18-20-13(2)17(24-18)19(22)23/h7-10,16H,3-6,11-12H2,1-2H3,(H,22,23).
What are the key properties of 2-[4-[(2-ethylpiperidin-1-yl)methyl]phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid?
2-[4-[(2-ethylpiperidin-1-yl)methyl]phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid has a molecular weight of 344.48 g/mol, XLogP of 4.58, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2-ethylpiperidin-1-yl)methyl]phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 82032323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).