N-(4-isothiocyanatophenethyl)spiperone
8-[4-(4-fluorophenyl)-4-oxobutyl]-3-[2-(4-isothiocyanatophenyl)ethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
Molecular Identity
N-(4-isothiocyanatophenethyl)spiperone
8-[4-(4-fluorophenyl)-4-oxobutyl]-3-[2-(4-isothiocyanatophenyl)ethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
PubChem CID: 196875
2D Structure
Properties
C32H33FN4O2S
Molecular Formula
556.70
Molecular Weight
g/mol
556.2308
Exact Mass
Da
7
XLogP
Above Lipinski threshold
88.3
TPSA
Good oral absorption (< 140 A²)
0
H-Bond Donors
7
H-Bond Acceptors
897
Complexity
SMILES
Canonical SMILES
SMILES: C1CN(CCC12C(=O)N(CN2C3=CC=CC=C3)CCC4=CC=C(C=C4)N=C=S)CCCC(=O)C5=CC=C(C=C5)FIsomeric SMILES
SMILES: C1CN(CCC12C(=O)N(CN2C3=CC=CC=C3)CCC4=CC=C(C=C4)N=C=S)CCCC(=O)C5=CC=C(C=C5)FSynonyms(17)
NIPS135261-88-0N-(4-Isothiocyanatophenethyl)spiperoneRefChem:162168430-370-28-[4-(4-fluorophenyl)-4-oxobutyl]-3-[2-(4-isothiocyanatophenyl)ethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-oneN-(p-Isothiocyanatophenethyl)spiperone hydrochlorideLopac-N-140Lopac0_0008708-[3-(4-Fluorobenzoyl)propyl]-1-phenyl-3-[4-(isothiocyanato)phenethyl]-1,3,8-triazaspiro[4.5]decan-4-oneCHEMBL1257081DTXSID10928928UWMHXIDTSXFMCR-UHFFFAOYSA-NCCG-204952NCGC00015711-01
Data from PubChem (NCBI)
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Drug Network
Trials and conditions connected to N-(4-isothiocyanatophenethyl)spiperone
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