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

C18H22N2O2S — CID 39161075

IUPAC4-methyl-2-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]-1,3-thiazole-5-carboxylic acid
SMILESCc1nc(-c2ccc(CN3CCC(C)CC3)cc2)sc1C(=O)O
InChIInChI=1S/C18H22N2O2S/c1-12-7-9-20(10-8-12)11-14-3-5-15(6-4-14)17-19-13(2)16(23-17)18(21)22/h3-6,12H,7-11H2,1-2H3,(H,21,22)
InChIKeyRXRWXUDOTQVVCF-UHFFFAOYSA-N
MW330.45 g/mol
LogP4.05
Rot. Bonds4

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

4-methyl-2-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]-1,3-thiazole-5-carboxylic acid (PubChem CID 39161075) has the molecular formula C18H22N2O2S and a molecular weight of 330.45 g/mol. Its IUPAC name is 4-methyl-2-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name4-methyl-2-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]-1,3-thiazole-5-carboxylic acid
PubChem CID39161075
Molecular FormulaC18H22N2O2S
Molecular Weight330.45 g/mol
Exact Mass330.14
IUPAC Name4-methyl-2-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]-1,3-thiazole-5-carboxylic acid
SMILESCc1nc(-c2ccc(CN3CCC(C)CC3)cc2)sc1C(=O)O
InChIInChI=1S/C18H22N2O2S/c1-12-7-9-20(10-8-12)11-14-3-5-15(6-4-14)17-19-13(2)16(23-17)18(21)22/h3-6,12H,7-11H2,1-2H3,(H,21,22)
InChIKeyRXRWXUDOTQVVCF-UHFFFAOYSA-N
XLogP4.05
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.45
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Ethyl 4-methyl-2-phenyl-1,3-thiazole-5-carboxylate
CID 2743970
4-Methyl-2-phenyl-thiazole-5-carboxylic acid
CID 720957
4-Methyl-2-(4-methylphenyl)-1,3-thiazole-5-carboxylic acid
CID 2763625
2-(4-Chlorophenyl)-4-methyl-1,3-thiazole-5-carboxylic acid
CID 2768679
2-(4-Pyridyl)-4-methylthiazole-5-carboxylic acid
CID 1483713
4-Methyl-2-(4-(trifluoromethyl)phenyl)-5-thiazolecarboxylic acid
CID 2775663
4-Methyl-2-(pyridin-3-yl)-1,3-thiazole-5-carboxylic acid
CID 2763489
4-Methyl-2-(3-(trifluoromethyl)phenyl)-1,3-thiazole-5-carboxylic acid
CID 1483671
5-Methyl-2-phenyl-1,3-thiazole-4-carboxylic acid
CID 13835304
2-(2-Chlorophenyl)-4-methyl-1,3-thiazole-5-carboxylic acid
CID 1486890
2-(2-Fluorophenyl)-4-methyl-1,3-thiazole-5-carboxylic acid
CID 4980371
2-Benzyl-4-methyl-1,3-thiazole-5-carboxylic acid
CID 6484143

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 4-methyl-2-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]-1,3-thiazole-5-carboxylic acid (CID 39161075) is 4-methyl-2-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 4-methyl-2-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 4-methyl-2-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]-1,3-thiazole-5-carboxylic acid is Cc1nc(-c2ccc(CN3CCC(C)CC3)cc2)sc1C(=O)O.
What is the InChIKey of 4-methyl-2-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]-1,3-thiazole-5-carboxylic acid?
The InChIKey is RXRWXUDOTQVVCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O2S/c1-12-7-9-20(10-8-12)11-14-3-5-15(6-4-14)17-19-13(2)16(23-17)18(21)22/h3-6,12H,7-11H2,1-2H3,(H,21,22).
What are the key properties of 4-methyl-2-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]-1,3-thiazole-5-carboxylic acid?
4-methyl-2-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]-1,3-thiazole-5-carboxylic acid has a molecular weight of 330.45 g/mol, XLogP of 4.05, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 39161075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).