(2S)-1-[2-(2,4-dimethylphenyl)-4-methyl-1,3-thiazole-5-carbonyl]piperidine-2-carboxylic acid

C19H22N2O3S — CID 99639718

IUPAC(2S)-1-[2-(2,4-dimethylphenyl)-4-methyl-1,3-thiazole-5-carbonyl]piperidine-2-carboxylic acid
SMILESCc1ccc(-c2nc(C)c(C(=O)N3CCCC[C@H]3C(=O)O)s2)c(C)c1
InChIInChI=1S/C19H22N2O3S/c1-11-7-8-14(12(2)10-11)17-20-13(3)16(25-17)18(22)21-9-5-4-6-15(21)19(23)24/h7-8,10,15H,4-6,9H2,1-3H3,(H,23,24)/t15-/m0/s1
InChIKeyJNUFHQJXGIFLDX-HNNXBMFYSA-N
MW358.46 g/mol
LogP3.81
Rot. Bonds3

About (2S)-1-[2-(2,4-dimethylphenyl)-4-methyl-1,3-thiazole-5-carbonyl]piperidine-2-carboxylic acid

(2S)-1-[2-(2,4-dimethylphenyl)-4-methyl-1,3-thiazole-5-carbonyl]piperidine-2-carboxylic acid (PubChem CID 99639718) has the molecular formula C19H22N2O3S and a molecular weight of 358.46 g/mol. Its IUPAC name is (2S)-1-[2-(2,4-dimethylphenyl)-4-methyl-1,3-thiazole-5-carbonyl]piperidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[2-(2,4-dimethylphenyl)-4-methyl-1,3-thiazole-5-carbonyl]piperidine-2-carboxylic acid
PubChem CID99639718
Molecular FormulaC19H22N2O3S
Molecular Weight358.46 g/mol
Exact Mass358.14
IUPAC Name(2S)-1-[2-(2,4-dimethylphenyl)-4-methyl-1,3-thiazole-5-carbonyl]piperidine-2-carboxylic acid
SMILESCc1ccc(-c2nc(C)c(C(=O)N3CCCC[C@H]3C(=O)O)s2)c(C)c1
InChIInChI=1S/C19H22N2O3S/c1-11-7-8-14(12(2)10-11)17-20-13(3)16(25-17)18(22)21-9-5-4-6-15(21)19(23)24/h7-8,10,15H,4-6,9H2,1-3H3,(H,23,24)/t15-/m0/s1
InChIKeyJNUFHQJXGIFLDX-HNNXBMFYSA-N
XLogP3.81
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.46
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl (2S)-1-[2-(2,4-dimethylphenyl)-4-methyl-1,3-thiazole-5-carbonyl]piperidine-2-carboxylate
CID 52853298
(3S)-4-[2-(2,4-dimethylphenyl)-4-methyl-1,3-thiazole-5-carbonyl]morpholine-3-carboxylic acid
CID 125150261
1-[2-(2,4-dimethylphenyl)-4-methyl-1,3-thiazole-5-carbonyl]piperidine-4-carboxamide
CID 47085113
1-(2,4-dimethyl-1,3-thiazole-5-carbonyl)piperidine-2-carboxylic acid
CID 43092215
1-[2-(2,4-dimethylphenyl)-4-methyl-1,3-thiazole-5-carbonyl]-6-methylpiperidine-3-carboxamide
CID 71882911
(2S)-1-(2-benzyl-4-methyl-1,3-thiazole-5-carbonyl)piperidine-2-carboxylic acid
CID 99639883
(2S)-1-[4-methyl-2-(1H-1,2,4-triazol-5-yl)-1,3-thiazole-5-carbonyl]piperidine-2-carboxylic acid
CID 124577058
1-(2-tert-butyl-4-methyl-1,3-thiazole-5-carbonyl)piperidine-2-carboxylic acid
CID 119176258
1-(2,5-dimethylbenzoyl)piperidine-2-carboxylic acid
CID 18072995
(2R)-1-[2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazole-5-carbonyl]pyrrolidine-2-carboxylic acid
CID 119371551
[2-(2,4-dimethylphenyl)-4-methyl-1,3-thiazol-5-yl]-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 119540320
(3-anilinopyrrolidin-1-yl)-[2-(2,4-dimethylphenyl)-4-methyl-1,3-thiazol-5-yl]methanone
CID 56503064

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-(2,4-dimethylphenyl)-4-methyl-1,3-thiazole-5-carbonyl]piperidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[2-(2,4-dimethylphenyl)-4-methyl-1,3-thiazole-5-carbonyl]piperidine-2-carboxylic acid (CID 99639718) is (2S)-1-[2-(2,4-dimethylphenyl)-4-methyl-1,3-thiazole-5-carbonyl]piperidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[2-(2,4-dimethylphenyl)-4-methyl-1,3-thiazole-5-carbonyl]piperidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[2-(2,4-dimethylphenyl)-4-methyl-1,3-thiazole-5-carbonyl]piperidine-2-carboxylic acid is Cc1ccc(-c2nc(C)c(C(=O)N3CCCC[C@H]3C(=O)O)s2)c(C)c1.
What is the InChIKey of (2S)-1-[2-(2,4-dimethylphenyl)-4-methyl-1,3-thiazole-5-carbonyl]piperidine-2-carboxylic acid?
The InChIKey is JNUFHQJXGIFLDX-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H22N2O3S/c1-11-7-8-14(12(2)10-11)17-20-13(3)16(25-17)18(22)21-9-5-4-6-15(21)19(23)24/h7-8,10,15H,4-6,9H2,1-3H3,(H,23,24)/t15-/m0/s1.
What are the key properties of (2S)-1-[2-(2,4-dimethylphenyl)-4-methyl-1,3-thiazole-5-carbonyl]piperidine-2-carboxylic acid?
(2S)-1-[2-(2,4-dimethylphenyl)-4-methyl-1,3-thiazole-5-carbonyl]piperidine-2-carboxylic acid has a molecular weight of 358.46 g/mol, XLogP of 3.81, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-(2,4-dimethylphenyl)-4-methyl-1,3-thiazole-5-carbonyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 99639718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).