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

C17H20N2O2S — CID 39161115

IUPAC4-methyl-2-[4-(piperidin-1-ylmethyl)phenyl]-1,3-thiazole-5-carboxylic acid
SMILESCc1nc(-c2ccc(CN3CCCCC3)cc2)sc1C(=O)O
InChIInChI=1S/C17H20N2O2S/c1-12-15(17(20)21)22-16(18-12)14-7-5-13(6-8-14)11-19-9-3-2-4-10-19/h5-8H,2-4,9-11H2,1H3,(H,20,21)
InChIKeyIWSVCUSKRVABPE-UHFFFAOYSA-N
MW316.43 g/mol
LogP3.80
Rot. Bonds4

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

4-methyl-2-[4-(piperidin-1-ylmethyl)phenyl]-1,3-thiazole-5-carboxylic acid (PubChem CID 39161115) has the molecular formula C17H20N2O2S and a molecular weight of 316.43 g/mol. Its IUPAC name is 4-methyl-2-[4-(piperidin-1-ylmethyl)phenyl]-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name4-methyl-2-[4-(piperidin-1-ylmethyl)phenyl]-1,3-thiazole-5-carboxylic acid
PubChem CID39161115
Molecular FormulaC17H20N2O2S
Molecular Weight316.43 g/mol
Exact Mass316.12
IUPAC Name4-methyl-2-[4-(piperidin-1-ylmethyl)phenyl]-1,3-thiazole-5-carboxylic acid
SMILESCc1nc(-c2ccc(CN3CCCCC3)cc2)sc1C(=O)O
InChIInChI=1S/C17H20N2O2S/c1-12-15(17(20)21)22-16(18-12)14-7-5-13(6-8-14)11-19-9-3-2-4-10-19/h5-8H,2-4,9-11H2,1H3,(H,20,21)
InChIKeyIWSVCUSKRVABPE-UHFFFAOYSA-N
XLogP3.80
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.43
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-methyl-2-[4-(piperidin-1-ylmethyl)phenyl]-1,3-thiazole-5-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

4-methyl-2-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]-1,3-thiazole-5-carboxylic acid
CID 39161075
2-(4-methoxyphenyl)-4-methyl-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-1,3-thiazole-5-carboxamide
CID 24550651
2-[4-[(2-ethylpiperidin-1-yl)methyl]phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 82032323
4-methyl-2-[4-(2-methylpropyl)phenyl]-1,3-thiazole-5-carboxylic acid
CID 79018828
2-[4-(dimethylamino)phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 19965147
2-(4-chlorophenyl)-4-methyl-N-(4-pyrrolidin-1-ylbutyl)-1,3-thiazole-5-carboxamide
CID 39084197
4-methyl-2-[3-(2-pyrrolidin-1-ylethoxy)phenyl]-1,3-thiazole-5-carboxylic acid
CID 20984058
2-(3-chloro-4-methylphenyl)-4-methyl-1,3-thiazole-5-carboxylic acid
CID 106817940
[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-(4-methyl-2-thiophen-3-yl-1,3-thiazol-5-yl)methanone
CID 37016360
2-(4-methoxyphenyl)-4-methyl-N-(3-piperidin-1-ylpropyl)-1,3-thiazole-5-carboxamide
CID 30540770
4-methyl-2-[4-(2-methylpropylsulfanylmethyl)phenyl]-1,3-thiazole-5-carboxylic acid
CID 94805015
2-(4-fluorophenyl)-N-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 56551918

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[4-(piperidin-1-ylmethyl)phenyl]-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 4-methyl-2-[4-(piperidin-1-ylmethyl)phenyl]-1,3-thiazole-5-carboxylic acid (CID 39161115) is 4-methyl-2-[4-(piperidin-1-ylmethyl)phenyl]-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 4-methyl-2-[4-(piperidin-1-ylmethyl)phenyl]-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 4-methyl-2-[4-(piperidin-1-ylmethyl)phenyl]-1,3-thiazole-5-carboxylic acid is Cc1nc(-c2ccc(CN3CCCCC3)cc2)sc1C(=O)O.
What is the InChIKey of 4-methyl-2-[4-(piperidin-1-ylmethyl)phenyl]-1,3-thiazole-5-carboxylic acid?
The InChIKey is IWSVCUSKRVABPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O2S/c1-12-15(17(20)21)22-16(18-12)14-7-5-13(6-8-14)11-19-9-3-2-4-10-19/h5-8H,2-4,9-11H2,1H3,(H,20,21).
What are the key properties of 4-methyl-2-[4-(piperidin-1-ylmethyl)phenyl]-1,3-thiazole-5-carboxylic acid?
4-methyl-2-[4-(piperidin-1-ylmethyl)phenyl]-1,3-thiazole-5-carboxylic acid has a molecular weight of 316.43 g/mol, XLogP of 3.80, 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-(piperidin-1-ylmethyl)phenyl]-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 39161115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).