1-[(3S)-5-PHENYL-3-THIOPHEN-2-YL-3H-1,4-BENZODIAZEPIN-2-YL]AZETIDIN-3-OL

Status : experimental

Chemical Classification

This compound belongs to the class of organic compounds known as 1,4-benzodiazepines. These are organic compounds containing a benzene ring fused to a 1,4-azepine.

1,4-benzodiazepines

Organic compounds

Organoheterocyclic compounds

Benzodiazepines

1,4-benzodiazepines

Calculated Property

kind Value Source
logP 3.6 ALOGPS
logS -4.8 ALOGPS
Water Solubility 6.30e-03 g/l ALOGPS
logP 4.07 ChemAxon
IUPAC Name 1-[(3S)-5-phenyl-3-(thiophen-2-yl)-3H-1,4-benzodiazepin-2-yl]azetidin-3-ol ChemAxon
Traditional IUPAC Name 1-[(3S)-5-phenyl-3-(thiophen-2-yl)-3H-1,4-benzodiazepin-2-yl]azetidin-3-ol ChemAxon
Molecular Weight 373.471 ChemAxon
Monoisotopic Weight 373.124882935 ChemAxon
SMILES [H][C@@]1(N=C(C2=CC=CC=C2)C2=CC=CC=C2N=C1N1CC(O)C1)C1=CC=CS1 ChemAxon
Molecular Formula C22H19N3OS ChemAxon
InChI InChI=1S/C22H19N3OS/c26-16-13-25(14-16)22-21(19-11-6-12-27-19)24-20(15-7-2-1-3-8-15)17-9-4-5-10-18(17)23-22/h1-12,16,21,26H,13-14H2/t21-/m1/s1 ChemAxon
InChIKey InChIKey=BKSGACYTXOQQNI-OAQYLSRUSA-N ChemAxon
Polar Surface Area (PSA) 48.19 ChemAxon
Refractivity 109.61 ChemAxon
Polarizability 40.61 ChemAxon
Rotatable Bond Count 2 ChemAxon
H Bond Acceptor Count 4 ChemAxon
H Bond Donor Count 1 ChemAxon
pKa (strongest acidic) 14.76 ChemAxon
pKa (strongest basic) 3.82 ChemAxon
Physiological Charge 0 ChemAxon
Number of Rings 5 ChemAxon
Bioavailability 1 ChemAxon
Rule of Five 1 ChemAxon
Ghose Filter 1 ChemAxon
MDDR-Like Rule 0 ChemAxon

Target within organism

  • Glutamate racemase : in Helicobacter pylori (strain J99 / ATCC 700824)