(3S)-1-[2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]acetyl]piperidine-3-carboxylic acid

C19H22N2O5S — CID 39334602

IUPAC(3S)-1-[2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]acetyl]piperidine-3-carboxylic acid
SMILESCOc1ccc(-c2nc(CC(=O)N3CCC[C@H](C(=O)O)C3)cs2)cc1OC
InChIInChI=1S/C19H22N2O5S/c1-25-15-6-5-12(8-16(15)26-2)18-20-14(11-27-18)9-17(22)21-7-3-4-13(10-21)19(23)24/h5-6,8,11,13H,3-4,7,9-10H2,1-2H3,(H,23,24)/t13-/m0/s1
InChIKeyOEMQDTARVVVMFG-ZDUSSCGKSA-N
MW390.46 g/mol
LogP2.69
Rot. Bonds6

About (3S)-1-[2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]acetyl]piperidine-3-carboxylic acid

(3S)-1-[2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]acetyl]piperidine-3-carboxylic acid (PubChem CID 39334602) has the molecular formula C19H22N2O5S and a molecular weight of 390.46 g/mol. Its IUPAC name is (3S)-1-[2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]acetyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-[2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]acetyl]piperidine-3-carboxylic acid
PubChem CID39334602
Molecular FormulaC19H22N2O5S
Molecular Weight390.46 g/mol
Exact Mass390.12
IUPAC Name(3S)-1-[2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]acetyl]piperidine-3-carboxylic acid
SMILESCOc1ccc(-c2nc(CC(=O)N3CCC[C@H](C(=O)O)C3)cs2)cc1OC
InChIInChI=1S/C19H22N2O5S/c1-25-15-6-5-12(8-16(15)26-2)18-20-14(11-27-18)9-17(22)21-7-3-4-13(10-21)19(23)24/h5-6,8,11,13H,3-4,7,9-10H2,1-2H3,(H,23,24)/t13-/m0/s1
InChIKeyOEMQDTARVVVMFG-ZDUSSCGKSA-N
XLogP2.69
TPSA88.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.46
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3S)-1-[2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]acetyl]piperidine-3-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

2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]-1-[(3S)-3-methylpiperidin-1-yl]ethanone
CID 51564093
2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]-1-[3-(trifluoromethyl)piperidin-1-yl]ethanone
CID 46655966
(3S)-1-[2-(2-phenyl-1,3-thiazol-4-yl)acetyl]piperidine-3-carboxylic acid
CID 29136377
(3R)-1-[2-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]acetyl]piperidine-3-carboxamide
CID 9395795
2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]ethanone
CID 55452896
2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]-1-[3-[(1-methylimidazol-2-yl)methyl]piperidin-1-yl]ethanone
CID 139008515
1-[2-(2-ethyl-1,3-thiazol-4-yl)acetyl]piperidine-3-carboxylic acid
CID 119136733
1-[2-[2-(2-fluorophenyl)-1,3-thiazol-4-yl]acetyl]piperidine-3-carboxylic acid
CID 42652441
(3S)-1-[2-[2-(2-fluorophenyl)-1,3-thiazol-4-yl]acetyl]piperidine-3-carboxylic acid
CID 29136132
(3R)-1-[2-[2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]acetyl]pyrrolidine-3-carboxylic acid
CID 124683151
1-[2-(aminomethyl)piperidin-1-yl]-2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]ethanone;dihydrochloride
CID 119468701
N-cyclohexyl-2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]acetamide
CID 4823194

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]acetyl]piperidine-3-carboxylic acid?
The IUPAC name of (3S)-1-[2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]acetyl]piperidine-3-carboxylic acid (CID 39334602) is (3S)-1-[2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]acetyl]piperidine-3-carboxylic acid.
What is the SMILES notation for (3S)-1-[2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]acetyl]piperidine-3-carboxylic acid?
The canonical SMILES for (3S)-1-[2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]acetyl]piperidine-3-carboxylic acid is COc1ccc(-c2nc(CC(=O)N3CCC[C@H](C(=O)O)C3)cs2)cc1OC.
What is the InChIKey of (3S)-1-[2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]acetyl]piperidine-3-carboxylic acid?
The InChIKey is OEMQDTARVVVMFG-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H22N2O5S/c1-25-15-6-5-12(8-16(15)26-2)18-20-14(11-27-18)9-17(22)21-7-3-4-13(10-21)19(23)24/h5-6,8,11,13H,3-4,7,9-10H2,1-2H3,(H,23,24)/t13-/m0/s1.
What are the key properties of (3S)-1-[2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]acetyl]piperidine-3-carboxylic acid?
(3S)-1-[2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]acetyl]piperidine-3-carboxylic acid has a molecular weight of 390.46 g/mol, XLogP of 2.69, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]acetyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 39334602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).