1-[2-decoxy-3-[(4-fluorophenyl)methylsulfanyl]propyl]imidazole

C23H35FN2OS — CID 54081169

IUPAC1-[2-decoxy-3-[(4-fluorophenyl)methylsulfanyl]propyl]imidazole
SMILESCCCCCCCCCCOC(CSCc1ccc(F)cc1)Cn1ccnc1
InChIInChI=1S/C23H35FN2OS/c1-2-3-4-5-6-7-8-9-16-27-23(17-26-15-14-25-20-26)19-28-18-21-10-12-22(24)13-11-21/h10-15,20,23H,2-9,16-19H2,1H3
InChIKeyMNFHWGUGHCJPSM-UHFFFAOYSA-N
MW406.61 g/mol
LogP6.48
Rot. Bonds16

About 1-[2-decoxy-3-[(4-fluorophenyl)methylsulfanyl]propyl]imidazole

1-[2-decoxy-3-[(4-fluorophenyl)methylsulfanyl]propyl]imidazole (PubChem CID 54081169) has the molecular formula C23H35FN2OS and a molecular weight of 406.61 g/mol. Its IUPAC name is 1-[2-decoxy-3-[(4-fluorophenyl)methylsulfanyl]propyl]imidazole.

Molecular Properties

Compound Name1-[2-decoxy-3-[(4-fluorophenyl)methylsulfanyl]propyl]imidazole
PubChem CID54081169
Molecular FormulaC23H35FN2OS
Molecular Weight406.61 g/mol
Exact Mass406.25
IUPAC Name1-[2-decoxy-3-[(4-fluorophenyl)methylsulfanyl]propyl]imidazole
SMILESCCCCCCCCCCOC(CSCc1ccc(F)cc1)Cn1ccnc1
InChIInChI=1S/C23H35FN2OS/c1-2-3-4-5-6-7-8-9-16-27-23(17-26-15-14-25-20-26)19-28-18-21-10-12-22(24)13-11-21/h10-15,20,23H,2-9,16-19H2,1H3
InChIKeyMNFHWGUGHCJPSM-UHFFFAOYSA-N
XLogP6.48
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.61
LogP ≤ 56.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1-[2-decoxy-3-[(4-fluorophenyl)methylsulfanyl]propyl]imidazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[4-(4-fluorophenyl)-2-undecoxybutyl]imidazole
CID 21415077
1-[4-(4-fluorophenyl)-2-octoxybutyl]imidazole
CID 21415280
1-(3-benzylsulfanyl-2-octylsulfanylpropyl)imidazole
CID 21423847
1-[2-[(4-chlorophenyl)methylsulfanyl]-3-hexylsulfanylpropyl]imidazole
CID 54114920
N-(2-butoxy-3-imidazol-1-ylpropyl)-3,4-dichloroaniline
CID 23350189
1-[3-butylsulfanyl-2-[(2,4,5-trichlorophenyl)methoxy]propyl]imidazole
CID 54303602
1-[2-(2,4-difluorophenyl)-2-nonylsulfanylethyl]imidazole
CID 21402241
1-[(E)-2-dodecoxy-4-phenylbut-3-enyl]imidazole
CID 21415287
dihydroxy(oxo)azanium;1-[2-(4-fluorophenyl)decyl]imidazole
CID 6333710
1-[4-(4-chlorophenyl)-2-undecoxybut-3-enyl]imidazole
CID 54487741
2,3-bis(octadeca-9,12-dienoxy)propylsulfanylmethylbenzene
CID 123936559
N-(8-heptadecan-9-yloxyoctyl)-N-(3-imidazol-1-ylpropyl)nonan-1-amine
CID 146179962

Frequently Asked Questions

What is the IUPAC name of 1-[2-decoxy-3-[(4-fluorophenyl)methylsulfanyl]propyl]imidazole?
The IUPAC name of 1-[2-decoxy-3-[(4-fluorophenyl)methylsulfanyl]propyl]imidazole (CID 54081169) is 1-[2-decoxy-3-[(4-fluorophenyl)methylsulfanyl]propyl]imidazole.
What is the SMILES notation for 1-[2-decoxy-3-[(4-fluorophenyl)methylsulfanyl]propyl]imidazole?
The canonical SMILES for 1-[2-decoxy-3-[(4-fluorophenyl)methylsulfanyl]propyl]imidazole is CCCCCCCCCCOC(CSCc1ccc(F)cc1)Cn1ccnc1.
What is the InChIKey of 1-[2-decoxy-3-[(4-fluorophenyl)methylsulfanyl]propyl]imidazole?
The InChIKey is MNFHWGUGHCJPSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35FN2OS/c1-2-3-4-5-6-7-8-9-16-27-23(17-26-15-14-25-20-26)19-28-18-21-10-12-22(24)13-11-21/h10-15,20,23H,2-9,16-19H2,1H3.
What are the key properties of 1-[2-decoxy-3-[(4-fluorophenyl)methylsulfanyl]propyl]imidazole?
1-[2-decoxy-3-[(4-fluorophenyl)methylsulfanyl]propyl]imidazole has a molecular weight of 406.61 g/mol, XLogP of 6.48, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-decoxy-3-[(4-fluorophenyl)methylsulfanyl]propyl]imidazole is sourced from PubChem (CID 54081169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).