(3R)-5-tert-butyl-1-[[2-(2-fluorophenyl)-1,3-thiazol-5-yl]methyl]-3-propylpiperidine-3-carboxylic acid

C23H31FN2O2S — CID 178133415

IUPAC(3R)-5-tert-butyl-1-[[2-(2-fluorophenyl)-1,3-thiazol-5-yl]methyl]-3-propylpiperidine-3-carboxylic acid
SMILESCCC[C@@]1(C(=O)O)CC(C(C)(C)C)CN(Cc2cnc(-c3ccccc3F)s2)C1
InChIInChI=1S/C23H31FN2O2S/c1-5-10-23(21(27)28)11-16(22(2,3)4)13-26(15-23)14-17-12-25-20(29-17)18-8-6-7-9-19(18)24/h6-9,12,16H,5,10-11,13-15H2,1-4H3,(H,27,28)/t16?,23-/m1/s1
InChIKeyXDOYRWWAJGSLQI-IJBYHRAESA-N
MW418.58 g/mol
LogP5.69
Rot. Bonds6

About (3R)-5-tert-butyl-1-[[2-(2-fluorophenyl)-1,3-thiazol-5-yl]methyl]-3-propylpiperidine-3-carboxylic acid

(3R)-5-tert-butyl-1-[[2-(2-fluorophenyl)-1,3-thiazol-5-yl]methyl]-3-propylpiperidine-3-carboxylic acid (PubChem CID 178133415) has the molecular formula C23H31FN2O2S and a molecular weight of 418.58 g/mol. Its IUPAC name is (3R)-5-tert-butyl-1-[[2-(2-fluorophenyl)-1,3-thiazol-5-yl]methyl]-3-propylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-5-tert-butyl-1-[[2-(2-fluorophenyl)-1,3-thiazol-5-yl]methyl]-3-propylpiperidine-3-carboxylic acid
PubChem CID178133415
Molecular FormulaC23H31FN2O2S
Molecular Weight418.58 g/mol
Exact Mass418.21
IUPAC Name(3R)-5-tert-butyl-1-[[2-(2-fluorophenyl)-1,3-thiazol-5-yl]methyl]-3-propylpiperidine-3-carboxylic acid
SMILESCCC[C@@]1(C(=O)O)CC(C(C)(C)C)CN(Cc2cnc(-c3ccccc3F)s2)C1
InChIInChI=1S/C23H31FN2O2S/c1-5-10-23(21(27)28)11-16(22(2,3)4)13-26(15-23)14-17-12-25-20(29-17)18-8-6-7-9-19(18)24/h6-9,12,16H,5,10-11,13-15H2,1-4H3,(H,27,28)/t16?,23-/m1/s1
InChIKeyXDOYRWWAJGSLQI-IJBYHRAESA-N
XLogP5.69
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.58
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3R)-5-tert-butyl-1-[[2-(2-fluorophenyl)-1,3-thiazol-5-yl]methyl]-3-propylpiperidine-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

Frequently Asked Questions

What is the IUPAC name of (3R)-5-tert-butyl-1-[[2-(2-fluorophenyl)-1,3-thiazol-5-yl]methyl]-3-propylpiperidine-3-carboxylic acid?
The IUPAC name of (3R)-5-tert-butyl-1-[[2-(2-fluorophenyl)-1,3-thiazol-5-yl]methyl]-3-propylpiperidine-3-carboxylic acid (CID 178133415) is (3R)-5-tert-butyl-1-[[2-(2-fluorophenyl)-1,3-thiazol-5-yl]methyl]-3-propylpiperidine-3-carboxylic acid.
What is the SMILES notation for (3R)-5-tert-butyl-1-[[2-(2-fluorophenyl)-1,3-thiazol-5-yl]methyl]-3-propylpiperidine-3-carboxylic acid?
The canonical SMILES for (3R)-5-tert-butyl-1-[[2-(2-fluorophenyl)-1,3-thiazol-5-yl]methyl]-3-propylpiperidine-3-carboxylic acid is CCC[C@@]1(C(=O)O)CC(C(C)(C)C)CN(Cc2cnc(-c3ccccc3F)s2)C1.
What is the InChIKey of (3R)-5-tert-butyl-1-[[2-(2-fluorophenyl)-1,3-thiazol-5-yl]methyl]-3-propylpiperidine-3-carboxylic acid?
The InChIKey is XDOYRWWAJGSLQI-IJBYHRAESA-N. The full InChI is InChI=1S/C23H31FN2O2S/c1-5-10-23(21(27)28)11-16(22(2,3)4)13-26(15-23)14-17-12-25-20(29-17)18-8-6-7-9-19(18)24/h6-9,12,16H,5,10-11,13-15H2,1-4H3,(H,27,28)/t16?,23-/m1/s1.
What are the key properties of (3R)-5-tert-butyl-1-[[2-(2-fluorophenyl)-1,3-thiazol-5-yl]methyl]-3-propylpiperidine-3-carboxylic acid?
(3R)-5-tert-butyl-1-[[2-(2-fluorophenyl)-1,3-thiazol-5-yl]methyl]-3-propylpiperidine-3-carboxylic acid has a molecular weight of 418.58 g/mol, XLogP of 5.69, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-5-tert-butyl-1-[[2-(2-fluorophenyl)-1,3-thiazol-5-yl]methyl]-3-propylpiperidine-3-carboxylic acid is sourced from PubChem (CID 178133415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).