1-[[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methyl]-5-methylpiperidine-3-carboxylic acid

C18H22N2O3S — CID 122121159

IUPAC1-[[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methyl]-5-methylpiperidine-3-carboxylic acid
SMILESCOc1cccc(-c2nc(CN3CC(C)CC(C(=O)O)C3)cs2)c1
InChIInChI=1S/C18H22N2O3S/c1-12-6-14(18(21)22)9-20(8-12)10-15-11-24-17(19-15)13-4-3-5-16(7-13)23-2/h3-5,7,11-12,14H,6,8-10H2,1-2H3,(H,21,22)
InChIKeyBAAXLGAVZURCIN-UHFFFAOYSA-N
MW346.45 g/mol
LogP3.36
Rot. Bonds5

About 1-[[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methyl]-5-methylpiperidine-3-carboxylic acid

1-[[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methyl]-5-methylpiperidine-3-carboxylic acid (PubChem CID 122121159) has the molecular formula C18H22N2O3S and a molecular weight of 346.45 g/mol. Its IUPAC name is 1-[[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methyl]-5-methylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methyl]-5-methylpiperidine-3-carboxylic acid
PubChem CID122121159
Molecular FormulaC18H22N2O3S
Molecular Weight346.45 g/mol
Exact Mass346.14
IUPAC Name1-[[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methyl]-5-methylpiperidine-3-carboxylic acid
SMILESCOc1cccc(-c2nc(CN3CC(C)CC(C(=O)O)C3)cs2)c1
InChIInChI=1S/C18H22N2O3S/c1-12-6-14(18(21)22)9-20(8-12)10-15-11-24-17(19-15)13-4-3-5-16(7-13)23-2/h3-5,7,11-12,14H,6,8-10H2,1-2H3,(H,21,22)
InChIKeyBAAXLGAVZURCIN-UHFFFAOYSA-N
XLogP3.36
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.45
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methyl]piperidine-4-carboxylic acid
CID 119907156
[1-[[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methyl]piperidin-4-yl]-phenylmethanone
CID 51326235
(3S,4R)-1-[[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methyl]-4-phenylpyrrolidin-3-amine
CID 120760389
(3S,4R)-1-[[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methyl]-4-phenylpyrrolidin-3-amine;dihydrochloride
CID 120760388
4-[[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methyl]-N,N-dimethylpiperazine-1-carboxamide
CID 38132380
1-[[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methyl]piperidin-4-one
CID 8934402
5-methyl-1-[[2-(2-phenylethyl)-1,3-thiazol-4-yl]methyl]piperidine-3-carboxylic acid
CID 122120995
[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methyl cyclopropanecarboxylate
CID 71904980
1-[(5-methoxy-1-benzofuran-2-yl)methyl]-5-methylpiperidine-3-carboxylic acid
CID 122125323
5-methyl-1-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperidin-3-amine
CID 79992782
(3,4-dimethoxyphenyl)-[4-[[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methyl]piperazin-1-yl]methanone
CID 55543399
4-(2-chloroethyl)-2-(3-methoxyphenyl)-1,3-thiazole
CID 82088342

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methyl]-5-methylpiperidine-3-carboxylic acid?
The IUPAC name of 1-[[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methyl]-5-methylpiperidine-3-carboxylic acid (CID 122121159) is 1-[[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methyl]-5-methylpiperidine-3-carboxylic acid.
What is the SMILES notation for 1-[[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methyl]-5-methylpiperidine-3-carboxylic acid?
The canonical SMILES for 1-[[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methyl]-5-methylpiperidine-3-carboxylic acid is COc1cccc(-c2nc(CN3CC(C)CC(C(=O)O)C3)cs2)c1.
What is the InChIKey of 1-[[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methyl]-5-methylpiperidine-3-carboxylic acid?
The InChIKey is BAAXLGAVZURCIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O3S/c1-12-6-14(18(21)22)9-20(8-12)10-15-11-24-17(19-15)13-4-3-5-16(7-13)23-2/h3-5,7,11-12,14H,6,8-10H2,1-2H3,(H,21,22).
What are the key properties of 1-[[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methyl]-5-methylpiperidine-3-carboxylic acid?
1-[[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methyl]-5-methylpiperidine-3-carboxylic acid has a molecular weight of 346.45 g/mol, XLogP of 3.36, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methyl]-5-methylpiperidine-3-carboxylic acid is sourced from PubChem (CID 122121159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).