1-(1′-{[3-(methylsulfanyl)-2-benzothiophen-1-yl]carbonyl}spiro[1-benzofuran-3,4′-piperidin]-5-yl)methanamine

Status : experimental

Chemical Classification

This compound belongs to the class of organic compounds known as benzofurans. These are organic compounds containing a benzene ring fused to a furan. Furan is a five-membered aromatic ring with four carbon atoms and one oxygen atom.

Benzofurans

Organic compounds

Organoheterocyclic compounds

Benzofurans

Calculated Property

kind Value Source
logP 3.7 ALOGPS
logS -5.4 ALOGPS
Water Solubility 1.84e-03 g/l ALOGPS
logP 3.74 ChemAxon
IUPAC Name 1′-[3-(methylsulfanyl)-2-benzothiophene-1-carbonyl]-2H-spiro[1-benzofuran-3,4′-piperidine]-5-ylmethanamine ChemAxon
Traditional IUPAC Name 1′-[3-(methylsulfanyl)-2-benzothiophene-1-carbonyl]-2H-spiro[1-benzofuran-3,4′-piperidine]-5-ylmethanamine ChemAxon
Molecular Weight 424.579 ChemAxon
Monoisotopic Weight 424.127919402 ChemAxon
SMILES CSC1=C2C=CC=CC2=C(S1)C(=O)N1CCC2(COC3=C2C=C(CN)C=C3)CC1 ChemAxon
Molecular Formula C23H24N2O2S2 ChemAxon
InChI InChI=1S/C23H24N2O2S2/c1-28-22-17-5-3-2-4-16(17)20(29-22)21(26)25-10-8-23(9-11-25)14-27-19-7-6-15(13-24)12-18(19)23/h2-7,12H,8-11,13-14,24H2,1H3 ChemAxon
InChIKey InChIKey=VCUDZTCDUDDJGG-UHFFFAOYSA-N ChemAxon
Polar Surface Area (PSA) 55.56 ChemAxon
Refractivity 119.9 ChemAxon
Polarizability 47.52 ChemAxon
Rotatable Bond Count 3 ChemAxon
H Bond Acceptor Count 3 ChemAxon
H Bond Donor Count 1 ChemAxon
pKa (strongest basic) 9.47 ChemAxon
Physiological Charge 1 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

  • Tryptase alpha/beta-1 : in Human