2-(4-CARCOXY-5-ISOPROPYLTHIAZOLYL)BENZOPIPERIDINE

Status : experimental

Chemical Classification

This compound belongs to the class of organic compounds known as tetrahydroisoquinolines. These are tetrahydrogenated isoquinoline derivatives.

Tetrahydroisoquinolines

Organic compounds

Organoheterocyclic compounds

Tetrahydroisoquinolines

Calculated Property

kind Value Source
logP 1.09 ALOGPS
logS -4.5 ALOGPS
Water Solubility 9.74e-03 g/l ALOGPS
logP 1.19 ChemAxon
IUPAC Name 5-(propan-2-yl)-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]-1,3-thiazole-4-carboxylic acid ChemAxon
Traditional IUPAC Name 5-isopropyl-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]-1,3-thiazole-4-carboxylic acid ChemAxon
Molecular Weight 302.391 ChemAxon
Monoisotopic Weight 302.10889852 ChemAxon
SMILES [H][C@]1(CC2=C(CN1)C=CC=C2)C1=NC(C(O)=O)=C(S1)C(C)C ChemAxon
Molecular Formula C16H18N2O2S ChemAxon
InChI InChI=1S/C16H18N2O2S/c1-9(2)14-13(16(19)20)18-15(21-14)12-7-10-5-3-4-6-11(10)8-17-12/h3-6,9,12,17H,7-8H2,1-2H3,(H,19,20)/t12-/m0/s1 ChemAxon
InChIKey InChIKey=HCUGCUQZFBURHR-LBPRGKRZSA-N ChemAxon
Polar Surface Area (PSA) 62.22 ChemAxon
Refractivity 82.45 ChemAxon
Polarizability 33.11 ChemAxon
Rotatable Bond Count 3 ChemAxon
H Bond Acceptor Count 4 ChemAxon
H Bond Donor Count 2 ChemAxon
pKa (strongest acidic) 2.52 ChemAxon
pKa (strongest basic) 7.18 ChemAxon
Physiological Charge 0 ChemAxon
Number of Rings 3 ChemAxon
Bioavailability 1 ChemAxon
Rule of Five 1 ChemAxon
Ghose Filter 1 ChemAxon
MDDR-Like Rule 0 ChemAxon

Target within organism

  • Proto-oncogene tyrosine-protein kinase Src : in Human